WebMO Job Summary
611581: C6H6N para aniline radical, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry
C
6
H
6
N(2)
Symmetry
CS
Basis
6-311+G(2d,p)
UB3LYP Energy
-287.004181471 Hartree
ZPE
0.103517 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-286.894828 Hartree
Enthalpy
-286.893884 Hartree
Free Energy
-286.930465 Hartree
C
v
22.925 cal/mol-K
Entropy
76.990 cal/mol-K
Dipole Moment
2.2225 Debye
Server
batch (624862)
CPU time
3953.9 sec
Geometry Sequence Energies
Step
Energy
0
-286.987486791
1
-287.003902878
2
-287.004165100
3
-287.004179185
4
-287.004181471
5
-287.004181471
6
-287.004181471
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.56847
0.18574416572
b
2.76288
0.09215975673
c
1.84982
0.06170335346
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
232.0140
2.7554
2
A"
259.6703
19.7918
3
A"
384.0936
0.1613
4
A"
406.2019
0.3283
5
A'
469.2731
55.6059
6
A'
540.9124
3.4177
7
A'
614.5222
253.2388
8
A"
619.4717
0.0629
9
A'
675.1535
11.0245
10
A"
786.6720
0.0404
11
A'
799.5467
61.3375
12
A'
817.0172
22.4973
13
A'
915.5723
0.5398
14
A"
935.0765
0.0011
15
A'
993.4347
1.7773
16
A'
1048.0781
5.5531
17
A"
1078.2451
3.9295
18
A"
1132.9882
7.3402
19
A'
1179.8002
8.2224
20
A'
1282.1886
67.9223
21
A"
1314.0387
0.2173
22
A"
1321.3622
3.0216
23
A"
1434.0016
3.0072
24
A'
1486.7234
23.3698
25
A'
1597.7795
79.1602
26
A"
1619.0200
0.7230
27
A'
1658.9592
78.0157
28
A'
3147.1892
15.2454
29
A"
3147.6980
8.7187
30
A"
3169.6139
14.1108
31
A'
3171.6591
0.0065
32
A'
3554.0859
13.5200
33
A"
3646.7060
15.2212
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
FIREWORKS ENDED AND SPECTATORS GONE AWAY.... AH, HOW VAST AND DARK SHIKI