WebMO Job Summary
556781: C8H9ONBr(+1) para brominated arenium acetanilide in water, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
8
H
9
BrNO(1+)
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-3011.77665323 Hartree
ZPE
0.158289 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-3011.607732 Hartree
Enthalpy
-3011.606788 Hartree
Free Energy
-3011.656683 Hartree
C
v
38.775 cal/mol-K
Entropy
105.012 cal/mol-K
Dipole Moment
8.0372 Debye
Server
batch (569844)
CPU time
5414.8 sec
Geometry Sequence Energies
Step
Energy
0
-3011.77632281
1
-3011.77656138
2
-3011.77659591
3
-3011.77659753
4
-3011.77664857
5
-3011.77665193
6
-3011.77665282
7
-3011.77665309
8
-3011.77665323
9
-3011.77665323
10
-3011.77665323
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.45899
0.08202307745
b
0.30682
0.01023441357
c
0.29012
0.00967736153
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
40.0131
2.6874
2
A
57.4719
8.9212
3
A
107.7620
5.0189
4
A
146.7003
3.0800
5
A
155.7101
0.3224
6
A
213.2456
11.0344
7
A
221.2482
1.2165
8
A
309.5301
2.2617
9
A
350.3026
0.6428
10
A
381.0378
20.0061
11
A
410.7286
0.6178
12
A
528.5464
16.2502
13
A
558.7824
4.6141
14
A
594.4791
6.5200
15
A
596.9539
1.9876
16
A
663.9654
105.4085
17
A
751.0282
76.9117
18
A
768.7440
8.7325
19
A
818.5735
43.3977
20
A
825.9390
26.9768
21
A
873.8914
110.1268
22
A
910.1035
29.8944
23
A
935.3284
50.0378
24
A
983.9186
25.6540
25
A
1010.7777
185.7625
26
A
1018.2969
5.1765
27
A
1040.2222
4.4069
28
A
1070.7357
14.0452
29
A
1084.0691
9.3297
30
A
1100.6893
2.5011
31
A
1180.7461
731.8871
32
A
1195.0551
166.6943
33
A
1238.6563
13.1118
34
A
1327.0161
7.7875
35
A
1379.0747
18.6193
36
A
1401.9043
125.8369
37
A
1421.5534
72.4827
38
A
1465.4145
97.8097
39
A
1485.3368
45.7452
40
A
1494.0631
17.0761
41
A
1526.6781
951.0068
42
A
1591.6605
436.8246
43
A
1626.9919
291.9156
44
A
1695.0128
271.7690
45
A
1846.6614
262.8959
46
A
3068.5709
3.3418
47
A
3116.2299
28.3218
48
A
3131.3107
0.4129
49
A
3194.2312
4.5620
50
A
3224.4425
0.0923
51
A
3239.0826
0.4015
52
A
3246.2297
0.7386
53
A
3299.3372
26.0897
54
A
3556.6050
146.8033
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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