WebMO Job Summary
567396: 5. o-Nitro bromobenzene arenium [C6H5O2NBr(+1)], Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
5
BrNO
2
(1+)
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-3010.62783626 Hartree
ZPE
0.104497 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3010.514652 Hartree
Enthalpy
-3010.513708 Hartree
Free Energy
-3010.559069 Hartree
C
v
31.060 cal/mol-K
Entropy
95.470 cal/mol-K
Dipole Moment
7.5657 Debye
Server
chem344 (2213928)
CPU time
59124.7 sec
Geometry Sequence Energies
Step
Energy
0
-3010.49217841
1
-3010.56603008
2
-3010.60208437
3
-3010.62102877
4
-3010.61430498
5
-3010.62357661
6
-3010.61779290
7
-3010.62538630
8
-3010.62693217
9
-3010.62419754
10
-3010.62726279
11
-3010.62755113
12
-3010.62773026
13
-3010.62779422
14
-3010.62782677
15
-3010.62783353
16
-3010.62783591
17
-3010.62783623
18
-3010.62783626
19
-3010.62783626
20
-3010.62783626
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.29545
0.04321156071
b
0.87239
0.02909979810
c
0.56836
0.01895844891
Partial Charges
Atom
Symbol
Charge
1
C
-0.133701
2
C
-0.002687
3
C
-0.064011
4
C
0.054661
5
C
-0.080382
6
C
-0.017548
7
H
0.213980
8
H
0.172388
9
H
0.177317
10
H
0.190533
11
Br
0.221625
12
N
0.379805
13
O
-0.193655
14
O
-0.191029
15
H
0.272703
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
54.7954
0.0169
2
A
68.2710
3.9930
3
A
150.0541
0.8561
4
A
163.5821
1.6500
5
A
268.2868
0.2199
6
A
295.3119
12.0805
7
A
350.2157
20.1521
8
A
420.8345
2.9334
9
A
466.6135
11.4254
10
A
482.7014
3.4017
11
A
606.9117
2.2910
12
A
698.2885
17.9349
13
A
710.7827
22.7942
14
A
737.2611
20.0296
15
A
845.7406
92.7677
16
A
875.1142
51.5559
17
A
920.4845
18.0873
18
A
939.6630
77.1328
19
A
1032.0442
12.5146
20
A
1035.4949
6.5236
21
A
1048.9938
44.9542
22
A
1072.7825
2.3182
23
A
1105.4753
24.5748
24
A
1157.5557
65.1158
25
A
1195.3862
2.3564
26
A
1204.6152
45.6185
27
A
1302.9310
52.6150
28
A
1395.5015
58.6949
29
A
1411.9988
79.6533
30
A
1451.8452
145.5158
31
A
1486.2665
604.4401
32
A
1563.8488
18.7458
33
A
1669.8753
132.4909
34
A
1771.5259
362.5264
35
A
3044.1074
52.0648
36
A
3203.6406
11.3308
37
A
3206.3512
10.9001
38
A
3216.8470
17.7125
39
A
3236.8634
14.0902
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS -- CHARLES LAMB (1810)