I would like to calculate both the rotational constant B and the centrifugal distortion constant D of HBr (for start) using Gaussian 03. Does anyone know what the proper command for this task is?
What you need is the following keyword:
Freq=(vcd,vibrot)
Try it also with and without the Output=Pickett option to get different formatting.
In the output look for the following line (should be after vibration analysis):
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Harmonic vibro-rotational analysis
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Effective Rotational Constants
Nielsen Centrifugal Distortion Constants
Wilson Centrifugal Distortion Constants
Dear Bartosz,
First of all thank you for your answer. I tried what you suggested but i got the following error...
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Harmonic vibro-rotational analysis
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Linear Molecule with C*V Symmetry
INERTIA MOMENT (amu*Ang**2) 2.019440
INERTIA MOMENT (10-40 g*cm**2) 3.353358
ROTATIONAL TEMPEMPERATURE (K) 12.010431
ROTATIONAL CONSTANT (GHz) 250.257057
ROTATIONAL CONSTANT (cm-1) 8.347677
VibRot Analysis only for Min. and TS
Error termination via Lnk1e in /opt/gaussian03/g03/l716.exe at Fri Mar 21 13:27:56 2014.
Try first reoptimizing the structure with Opt(tight) SCF(Tight) NoSymm keywords, since your system is apparently not in the minimum. The run the VibRot job as a separate one.
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