WebMO Job Summary
567403: 5. o,o,p-trinitro-bromobenzene (C6H2O6N3Br), Optimize + Vib Freq - Gaussian
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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
2
BrN
3
O
6
Symmetry
C1
Basis
CC-pVTZ
RM062X Energy
-3419.35291689 Hartree
ZPE
0.099362 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3419.240195 Hartree
Enthalpy
-3419.239251 Hartree
Free Energy
-3419.296319 Hartree
C
v
46.485 cal/mol-K
Entropy
120.110 cal/mol-K
Dipole Moment
0.4484 Debye
Server
chem344 (2213979)
CPU time
101219.6 sec
Geometry Sequence Energies
Step
Energy
0
-3419.35047424
1
-3419.35260554
2
-3419.34464441
3
-3419.35267424
4
-3419.35276608
5
-3419.35267141
6
-3419.35268329
7
-3419.35283501
8
-3419.35291266
9
-3419.35291208
10
-3419.35276259
11
-3419.35291513
12
-3419.35291689
13
-3419.35291689
14
-3419.35291689
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
0.55252
0.01843008339
b
0.34394
0.01147260349
c
0.21940
0.00731839625
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
49.0006
0.1611
2
A
49.6180
0.2776
3
A
58.7976
0.0013
4
A
69.1499
0.5805
5
A
107.1259
8.2607
6
A
155.7607
2.5043
7
A
175.8261
3.2933
8
A
176.3363
0.9311
9
A
190.4184
0.0728
10
A
246.3873
0.8062
11
A
276.6811
1.6894
12
A
330.5299
0.1516
13
A
341.1795
0.3156
14
A
369.0927
1.1324
15
A
447.2960
3.2027
16
A
457.3165
1.7175
17
A
516.6569
11.4824
18
A
555.8855
2.7237
19
A
585.9382
12.1350
20
A
680.7513
0.1113
21
A
724.9727
7.6419
22
A
750.7705
61.9737
23
A
776.7302
23.4484
24
A
780.9196
32.8649
25
A
816.5294
0.0509
26
A
819.5964
0.4852
27
A
868.5125
7.1056
28
A
960.3336
40.2655
29
A
963.5849
25.3078
30
A
965.2535
0.9618
31
A
975.3602
40.8154
32
A
1077.9593
50.8999
33
A
1145.0797
14.1873
34
A
1217.7570
7.1582
35
A
1245.1328
4.8857
36
A
1341.9270
1.0840
37
A
1452.5305
61.0973
38
A
1464.2884
353.1403
39
A
1470.8669
255.0497
40
A
1475.4873
4.0704
41
A
1492.3746
4.1668
42
A
1663.9126
53.3465
43
A
1672.2703
47.2861
44
A
1715.7579
8.7937
45
A
1728.9722
565.4896
46
A
1741.0931
305.5453
47
A
3233.5587
22.6009
48
A
3233.6034
39.9855
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS)