WebMO Job Summary
385849: CHBr3 bromoform, Optimize + Vib Freq - Gaussian
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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
CHBr
3
Symmetry
C3V
Basis
6-311+G(2d,p)
RB3LYP Energy
-7761.12849627 Hartree
ZPE
0.017818 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-7761.105486 Hartree
Enthalpy
-7761.104542 Hartree
Free Energy
-7761.142252 Hartree
C
v
15.198 cal/mol-K
Entropy
79.369 cal/mol-K
Dipole Moment
0.8792 Debye
Server
class (387432)
CPU time
418 sec
Geometry Sequence Energies
Step
Energy (au)
0
-7761.12469567
1
-7761.12826794
2
-7761.12849627
3
-7761.12849627
4
-7761.12849627
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.20651
0.04024484165
b
1.20651
0.04024484165
c
0.61257
0.02043313578
Partial Charges
Atom
Symbol
Charge
1
C
-0.381076
2
Br
0.059671
3
Br
0.059671
4
Br
0.059671
5
H
0.202064
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
E
149.9575
0.0467
2
E
149.9576
0.0467
3
A1
217.6994
0.0011
4
A1
527.1392
0.2280
5
E
622.1667
116.7190
6
E
622.1760
116.7266
7
E
1166.1093
35.2698
8
E
1166.1097
35.2776
9
A1
3199.9425
8.0442
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE