WebMO Job Summary
608887: 2,4,6-Tribromoaniline, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
4
Br
3
N
Symmetry
C2V
Basis
6-31G(d)
RB3LYP Energy
-8000.91708293 Hartree
ZPE
0.086721 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-8000.820637 Hartree
Enthalpy
-8000.819693 Hartree
Free Energy
-8000.868038 Hartree
C
v
34.056 cal/mol-K
Entropy
101.751 cal/mol-K
Dipole Moment
2.2139 Debye
Server
short (2750755)
CPU time
806.4 sec
Geometry Sequence Energies
Step
Energy
0
-8000.88977125
1
-8000.91495850
2
-8000.91693338
3
-8000.91707325
4
-8000.91708293
5
-8000.91708293
6
-8000.91708293
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.36665
0.01223012755
b
0.34238
0.01142056749
c
0.17705
0.00590575231
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
-343.4923
222.3605
2
B1
88.5551
2.5882
3
B2
118.1654
0.0044
4
B1
119.6031
0.5299
5
A1
135.2625
0.0498
6
A2
202.4669
0.0000
7
A1
231.3905
0.0283
8
B2
292.6557
5.2540
9
A1
315.0527
2.0801
10
B1
337.9670
1.9451
11
B2
364.6675
0.6990
12
A2
455.5949
0.0000
13
A2
506.6389
0.0000
14
B2
532.6122
0.3941
15
B1
579.5448
4.3245
16
A1
677.2096
48.7970
17
B2
730.8073
47.8335
18
B1
782.2938
8.4422
19
A1
860.4358
8.3684
20
B1
928.7485
16.8242
21
A2
932.1826
0.0000
22
A1
1065.4546
2.8651
23
B2
1067.8133
65.4352
24
A1
1133.3445
1.3772
25
B2
1270.3172
6.1169
26
A1
1339.6989
0.5401
27
B2
1340.5676
33.4245
28
B2
1429.1423
9.5957
29
A1
1512.2216
198.8819
30
B2
1585.1293
22.8698
31
A1
1617.3818
43.2631
32
A1
1674.3481
221.3674
33
B2
3244.1319
1.1755
34
A1
3244.2215
0.1591
35
A1
3614.8125
85.4079
36
B2
3735.7122
60.9684
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
"ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING.