WebMO Job Summary
567400: 5. o,o-dinitro bromobenzene [C6H3O4N2Br], Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/cc-pVTZ OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
3
BrN
2
O
4
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-3214.85445613 Hartree
ZPE
0.096589 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3214.747034 Hartree
Enthalpy
-3214.746090 Hartree
Free Energy
-3214.797128 Hartree
C
v
38.042 cal/mol-K
Entropy
107.420 cal/mol-K
Dipole Moment
4.0864 Debye
Server
chem344 (2213976)
CPU time
60578.4 sec
Geometry Sequence Energies
Step
Energy
0
-3214.84860094
1
-3214.85329082
2
-3214.84287161
3
-3214.85351544
4
-3214.85404077
5
-3214.85432480
6
-3214.85403942
7
-3214.85434801
8
-3214.85441218
9
-3214.85445247
10
-3214.85445590
11
-3214.85445613
12
-3214.85445613
13
-3214.85445613
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.86398
0.02881927070
b
0.57517
0.01918560606
c
0.36686
0.01223713240
Partial Charges
Atom
Symbol
Charge
1
C
-0.032349
2
C
0.097737
3
C
-0.101644
4
C
-0.097739
5
C
-0.101660
6
C
0.097748
7
N
0.330234
8
O
-0.240911
9
O
-0.260594
10
H
0.150828
11
H
0.128600
12
H
0.150822
13
N
0.330168
14
O
-0.240884
15
O
-0.260560
16
Br
0.050206
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
37.4327
0.2923
2
A
56.8117
0.2712
3
A
57.5393
4.3200
4
A
171.4032
1.1498
5
A
177.0724
2.5369
6
A
179.8283
0.8325
7
A
202.3921
0.6566
8
A
272.9276
0.1372
9
A
331.8350
0.2232
10
A
369.3994
0.5286
11
A
410.8185
1.9705
12
A
430.2266
9.1860
13
A
492.0937
4.8123
14
A
569.0614
0.2118
15
A
636.7475
1.8413
16
A
727.6765
3.4822
17
A
730.4122
24.3405
18
A
741.2416
32.9532
19
A
786.3831
48.3355
20
A
797.9141
1.1044
21
A
858.0487
11.0497
22
A
876.7974
8.5092
23
A
951.6827
46.5053
24
A
966.0721
0.3821
25
A
1021.9980
0.5031
26
A
1074.4990
25.8838
27
A
1148.8674
0.0862
28
A
1191.5157
0.1227
29
A
1212.7795
0.5701
30
A
1251.2246
1.6525
31
A
1328.5987
4.1084
32
A
1469.5543
341.8661
33
A
1477.7704
27.9161
34
A
1491.8974
22.8815
35
A
1495.6648
3.2335
36
A
1654.6166
10.7436
37
A
1666.7524
11.3950
38
A
1708.4896
478.4465
39
A
1717.4380
201.1235
40
A
3209.5164
0.9695
41
A
3218.1723
6.6516
42
A
3226.4839
0.9602
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE POLHOLDE ROLLS WITHOUT SLIPPING ON THE HERPOLHOLDE LYING IN THE INVARIABLE PLANE. H.GOLDSTEIN, "CLASSICAL MECHANICS", PG 161