WebMO Job Summary

390494: Br2, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry Br2
Symmetry D*H
Basis 6-311+G(2d,p)
RB3LYP Energy -5148.27618265 Hartree
ZPE 0.000707 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -5148.272708 Hartree
Enthalpy -5148.271764 Hartree
Free Energy -5148.299664 Hartree
Cv 6.622 cal/mol-K
Entropy 58.721 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (392072)
CPU time 157.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -5148.27511054  
1 -5148.27617001  
2 -5148.27618265  
3 -5148.27618265  
4 -5148.27618265  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 0.0000000 0.00000000000
b 2.3353894 0.07790020521
c 2.3353894 0.07790020521

Partial Charges

Atom Symbol Charge
1 Br 0.000000  
2 Br 0.000000  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 SGG 310.1594 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

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