WebMO Job Summary
273862: Br2, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
Br
2
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
C
v
6.622 cal/mol-K
Entropy
58.721 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (274806)
CPU time
24.2 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
None
Loop
Cycle
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
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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
)
Quote
THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965)