Hello, I'm a very new user of Gaussian 16. So, I started doing optimization and frequency of MIL-53(Fe) [construct with 3 atoms Fe and 4 bdc linker] cluster model using MN15L/genecp. The calculation was finished and I got inp.log. How do I know is the optimization and frequency calculation was success? And how do I get these data: (1) The optimized structure, (2) Thermodynamics (like enthalpy, Gibbs free energy, etc).
Please, advise me.
Thank you.
R. S.
This is my input
%mem=32Gb
%nproc=12
#p MN15L/genecp opt freq=NoRaman
test
-1 2
.....
****
O 0
6-31+G(d)
****
C H 0
6-31G(d)
****
Fe (lanl2ldz)
****
FE
FE-ECP (lanl2dz)
****
Note: Actually I wanna calculate the energy adsorption of CO2 using the energy that I got after opt and freq calculation with this formula: Eads= Esystem - (EMOFs + ECO2).
Hi,
You can find all the related information in the log file.
In a successful optimization the following command will print the line:
grep "Otimization completed" log-file
If the optimized structure is a stationary one, then the following command will print that information:
grep "Stationary point found" log-file
After the frequency calculation the thermodynamic data is printed in the log file following the "Thermochemistry" line. Search for "Zero-point correction".
To get the optimized structure, you can use GAUSSIAN newzmat command:
newzmat -ichk -opdb -N 9999 chk-file out-file
Rahul Sahu Grateful for your answer, it's really help me a lot. Thank you so much
"Normal termination of Gaussian" at the end of the log file tells you that the calculations are completed successfully without any errors.
If you have gaussview, open the log file in it and right click on the structure and select summary to see most of the important values.
explore other options under the results.
Dinesh Kumar J Thank you so much for answering my questions, its really help me a lot!
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