Does anybody know the scale factor for frequencies calculated with the method wB97x/6-311+G(2d, 2p) with the program Gaussian 09?

11 November 2015 1 7K Report

Bartosz Trzaskowski

The scaling factor for wB97X-D/6-311G** is 0.957 (http://cccbdb.nist.gov/vibscale2.asp?method=60&basis=21) so you can probably use it for your similar basis set.

Badges
Science topic

More Charis E. Semidalas's questions See All

Restricted or unrestricted method for the computation of hydroxytyrosol anion with Gaussian 09?

In order to compute the proton affinity of a phenolic analogue such as hydroxytyrosol the following equation is used: PA = HArO- + HH+ - HArOH where H is enthalpy of species. I used Gaussian 09...

09 October 2015 734 0 View

How can I save all the conformers in a single file after the conformational analysis which was done by the program Avogadro?

I use the program Avogadro (version1.0.3) on Linux OpenSuse 12.2. After the conformational analysis of an organic molecule I found many conformers which I want to save in a file for further ab...

06 July 2014 7,981 3 View

My frequency output shows no errors, however, there's no frequency as a result on gausview. Does anyone know what I'm doing wrong?

I'm trying to perform a frequency calculation using Gaussian via MOBAXterm. The output shows no errors, however, there's no frequency as a result on gausview. The option "vibrations" is not...

31 July 2024 631 4 View

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program?

How can we calculate the percentage of configuration interaction (CI) in the UV output data of the Gaussian program? for example: Excited State 17: Singlet-A 5.1359 eV 241.41 nm...

28 July 2024 9,165 2 View

Is is possible to calculate the activation energy of Redox Reactions Using Gaussian?

Hi everyone, I'm working on calculating the activation energies for some redox reactions using Gaussian, Here are the reactions I'm interesting: Py•−+ 3O2 → Py + 3O2•− Py•− + 1O2 → Py + 1O2•− Is...

18 July 2024 4,418 3 View

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

What is wrong with my input file?

im studing gaussian 16 with reading paper about I-131 Metaiodobenzylguanidine in the paper "In a similar vein, nuclear magnetic resonance shielding values were investigated using the widely...

16 July 2024 6,040 4 View

What does absolute and relative ir and raman activity means .and what the measurement formula?

I have ftir from gaussian output file.where ir aand raman are given. However in many research articles value of ir and raman are classified into two portion. Please anyone knows suggest me to how...

11 July 2024 2,498 1 View

What is gaussian input keywords to pe rform NLO, somebody writes #p, polar and other writes polar=enonly and polar =(DCSHG, Cubic)CPHF=RdFREQ?

I am new to gaussian 16 software and while doing non linear optical properties calculation hyperpolarizabiltiy polarizability dipole moment calculation I found different gaussian input keywords...

08 July 2024 7,551 1 View

How to apply an external electric field in gaussian 16 or Material studio DMOL3 ?

I need to apply an external electric field to 4-hydroxybenzoic acid to compare the molecule's reactivity descriptors. Could you guide me on how to apply the electric field using Gaussian and...

01 July 2024 4,192 3 View

How to rectify the error l502 in gaussian?

how to rectify that error and also I need some clarification regarding how to put scan in gaussian software

26 June 2024 735 2 View

How to include omegaB97X functional in gaussian calculation?

what is the keyword to add omegaB97X functional in gaussian input file?

20 June 2024 7,158 3 View