WebMO Job Summary
384802: C6H7O2N2(+1) para-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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-492.583404368 Hartree
ZPE
0.131348 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-492.443501 Hartree
Enthalpy
-492.442557 Hartree
Free Energy
-492.487865 Hartree
C
v
32.270 cal/mol-K
Entropy
95.359 cal/mol-K
Dipole Moment
9.9813 Debye
Server
class (386370)
CPU time
4674.6 sec
Geometry Sequence Energies
Step
Energy (au)
0
-492.464561360
1
-492.537438965
2
-492.568607684
3
-492.581624975
4
-492.568961504
5
-492.583052921
6
-492.583287645
7
-492.583358813
8
-492.583394108
9
-492.583401065
10
-492.583404368
11
-492.583404368
12
-492.583404368
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.33654
0.11129499462
b
0.86316
0.02879191844
c
0.72018
0.02402261901
Partial Charges
Atom
Symbol
Charge
1
C
0.425254
2
C
-0.245962
3
C
-0.259711
4
C
0.650924
5
C
-0.259711
6
C
-0.245962
7
H
0.180249
8
H
0.139174
9
N
-0.397262
10
H
0.298257
11
H
0.298257
12
H
0.139174
13
H
0.180249
14
N
0.191175
15
O
-0.147798
16
O
-0.147798
17
H
0.201491
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
8.1453
0.0442
2
A'
65.7994
2.6779
3
A"
205.9815
1.4705
4
A'
212.0113
5.0463
5
A'
343.6882
0.8464
6
A"
369.2377
0.0601
7
A"
391.8664
0.1956
8
A'
488.5807
10.2077
9
A"
492.3700
1.3398
10
A'
583.7570
6.3079
11
A"
605.0739
3.4637
12
A"
636.0069
0.0025
13
A'
637.3899
97.9165
14
A'
659.1567
94.3003
15
A"
799.8089
0.5662
16
A'
802.6097
38.0687
17
A'
809.6177
10.1088
18
A'
847.0533
79.3067
19
A'
887.8698
28.6030
20
A'
905.2632
73.5073
21
A'
982.4830
16.3368
22
A"
998.6863
1.2149
23
A'
1030.7167
7.2440
24
A"
1037.7863
2.3532
25
A"
1105.3678
3.4964
26
A"
1179.7230
4.3270
27
A'
1187.5619
68.6376
28
A'
1228.7004
25.6757
29
A"
1339.5027
4.1463
30
A'
1363.6937
236.0934
31
A"
1399.6803
2.1705
32
A'
1420.6934
21.4315
33
A"
1480.6251
22.0011
34
A'
1545.2967
92.5701
35
A"
1615.3195
1.5673
36
A"
1655.4605
333.1633
37
A'
1686.4954
0.0899
38
A'
1701.8265
468.9992
39
A'
2978.7095
26.0567
40
A"
3182.2535
0.5040
41
A'
3182.9728
0.8348
42
A"
3209.5868
17.3819
43
A'
3210.7795
11.5963
44
A'
3535.0539
296.3853
45
A"
3644.6300
99.6914
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS