WebMO Job Summary
556798: C6H6NBr 4-bromoaniline Cs in water, 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 SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
6
H
6
BrN
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-2858.71473158 Hartree
ZPE
0.107539 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-2858.600069 Hartree
Enthalpy
-2858.599125 Hartree
Free Energy
-2858.639637 Hartree
C
v
27.192 cal/mol-K
Entropy
85.264 cal/mol-K
Dipole Moment
4.5644 Debye
Server
batch (569861)
CPU time
1143.2 sec
Geometry Sequence Energies
Step
Energy
0
-2858.71468010
1
-2858.71472882
2
-2858.71473158
3
-2858.71473158
4
-2858.71473158
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.57670
0.18601868897
b
0.62956
0.02099986118
c
0.56600
0.01887972779
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
112.6116
2.2373
2
A"
216.3065
0.2115
3
A'
288.5691
4.0598
4
A'
307.3102
4.5577
5
A"
333.5310
36.1239
6
A"
405.1833
0.4870
7
A"
423.4737
0.1986
8
A'
508.7426
92.7210
9
A'
592.3821
310.1190
10
A'
631.6743
262.1182
11
A"
647.5330
0.0078
12
A'
717.8012
14.6965
13
A"
826.2567
0.1027
14
A'
830.1410
31.3184
15
A'
841.9673
76.9385
16
A"
962.0319
0.0017
17
A'
962.0451
0.2712
18
A'
1013.6593
38.0448
19
A'
1090.1079
27.1430
20
A"
1101.4682
2.9720
21
A"
1161.6658
16.2117
22
A'
1210.3332
26.8869
23
A'
1320.6662
148.3227
24
A"
1337.0079
8.3760
25
A"
1367.0699
3.4830
26
A"
1472.1817
1.9330
27
A'
1538.3359
211.7586
28
A"
1627.7511
1.9513
29
A'
1649.8669
66.3654
30
A'
1689.1747
129.0198
31
A"
3192.4101
13.5224
32
A'
3192.4477
27.0174
33
A"
3220.4091
16.0512
34
A'
3221.6981
0.0510
35
A'
3547.4593
40.4963
36
A"
3642.7970
24.4280
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS