WebMO Job Summary
122257: C6H7N aniline Cs, Optimize + Vib Freq - Gaussian
Raw Output
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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
Method
B3LYP
Stoichiometry
C
6
H
7
N
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-287.694888528 Hartree
ZPE
0.116585 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-287.572480 Hartree
Enthalpy
-287.571536 Hartree
Free Energy
-287.607474 Hartree
C
v
23.255 cal/mol-K
Entropy
75.637 cal/mol-K
Dipole Moment
1.5788 Debye
Server
class (123026)
CPU time
988.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-287.677822719
1
-287.694726522
2
-287.694885134
3
-287.694888223
4
-287.694888528
5
-287.694888528
6
-287.694888528
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.65254
0.18854843907
b
2.59963
0.08671432288
c
1.78353
0.05949215707
Partial Charges
Atom
Symbol
Charge
1
C
-0.098000
2
C
-0.148324
3
C
-0.098000
4
C
-0.170482
5
C
0.370580
6
C
-0.170482
7
H
0.068495
8
N
-0.491922
9
H
0.216534
10
H
0.216534
11
H
0.068495
12
H
0.079664
13
H
0.077245
14
H
0.079664
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A'
219.2327
5.3671
2
A"
283.1559
19.7635
3
A"
383.3917
0.1428
4
A"
417.5850
0.2135
5
A'
503.4904
65.4949
6
A'
537.7576
6.6947
7
A'
608.2788
245.7760
8
A"
637.6741
0.3038
9
A'
699.7934
28.9448
10
A'
759.1617
71.2939
11
A"
822.9410
0.0302
12
A'
831.2430
3.4330
13
A'
881.1852
9.2824
14
A"
959.1022
0.0017
15
A'
976.5100
0.0897
16
A'
1014.6174
2.2859
17
A'
1046.8607
3.2400
18
A"
1066.2110
3.3480
19
A"
1136.6593
3.7301
20
A"
1180.4118
2.0411
21
A'
1201.3874
9.9881
22
A'
1293.2123
69.3515
23
A"
1341.7982
6.1090
24
A"
1374.1222
0.0010
25
A"
1504.2761
1.6560
26
A'
1533.7312
60.5265
27
A"
1625.5084
4.6525
28
A'
1642.7940
36.1964
29
A'
1660.2833
125.3029
30
A'
3150.0342
17.0646
31
A"
3151.0264
4.2206
32
A'
3166.6218
3.0758
33
A"
3171.9390
31.7179
34
A'
3189.0273
12.0085
35
A'
3555.1230
15.3601
36
A"
3648.8852
15.3623
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS