WebMO Job Summary
384803: C6H7O2N2(+1) meta-nitration arenium aniline, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ
Method
B3LYP
Stoichiometry
C
6
H
7
N
2
O
2
(1+)
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-492.539849349 Hartree
ZPE
0.128270 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-492.402370 Hartree
Enthalpy
-492.401426 Hartree
Free Energy
-492.446435 Hartree
C
v
34.325 cal/mol-K
Entropy
94.730 cal/mol-K
Dipole Moment
7.2541 Debye
Server
class (386371)
CPU time
11945.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-492.471779538
1
-492.506281190
2
-492.523215307
3
-492.523625102
4
-492.530451523
5
-492.535408542
6
-492.537363777
7
-492.538093736
8
-492.538247356
9
-492.538766172
10
-492.539301216
11
-492.539422652
12
-492.539733047
13
-492.539815624
14
-492.539836045
15
-492.539841068
16
-492.539848833
17
-492.539849349
18
-492.539849349
19
-492.539849349
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.57684
0.08595413031
b
0.98060
0.03270929518
c
0.72715
0.02425511318
Partial Charges
Atom
Symbol
Charge
1
C
0.308327
2
C
-0.165371
3
C
-0.151136
4
C
-0.057065
5
C
0.571270
6
C
-0.424103
7
H
0.180601
8
N
-0.521919
9
H
0.276084
10
H
0.271680
11
H
0.158596
12
H
0.156309
13
H
0.193252
14
N
0.210659
15
O
-0.117696
16
O
-0.135242
17
H
0.245752
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
39.2211
0.0728
2
A
101.1839
5.6093
3
A
152.4245
6.3539
4
A
202.6857
141.2005
5
A
216.8189
67.9235
6
A
315.4338
5.3346
7
A
381.0674
0.3090
8
A
384.7874
9.2186
9
A
413.4740
7.5820
10
A
477.0407
4.5073
11
A
499.3631
13.7248
12
A
537.0088
5.9959
13
A
582.5923
6.0733
14
A
649.0732
2.5144
15
A
682.0051
43.1685
16
A
785.0707
4.7219
17
A
812.7428
102.4812
18
A
861.9915
108.0394
19
A
879.0598
47.0848
20
A
942.5573
21.1134
21
A
986.1399
7.6401
22
A
994.3672
4.7427
23
A
1021.0649
5.5766
24
A
1042.7278
5.3290
25
A
1074.7704
8.4608
26
A
1087.9997
93.9378
27
A
1129.7667
8.5727
28
A
1209.8130
1.2897
29
A
1303.0034
48.7502
30
A
1334.1038
148.2905
31
A
1371.3302
102.8973
32
A
1392.3291
13.3036
33
A
1447.1801
78.9963
34
A
1489.8991
114.2664
35
A
1587.2467
90.1781
36
A
1617.5810
112.8382
37
A
1671.5445
446.2726
38
A
1674.9075
40.8846
39
A
2867.1997
59.4448
40
A
3167.2625
1.7982
41
A
3198.2652
18.6971
42
A
3200.1300
5.3600
43
A
3216.5791
29.2897
44
A
3595.9280
177.1451
45
A
3707.0956
67.3917
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6