WebMO Job Summary
635940: E - Anti Syn - C1, Import - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
9
H
7
NO
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-627.465021055 Hartree
ZPE
0.146225 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-627.307743 Hartree
Enthalpy
-627.306799 Hartree
Free Energy
-627.357086 Hartree
C
v
40.476 cal/mol-K
Entropy
105.839 cal/mol-K
Dipole Moment
6.6041 Debye
Server
(0)
CPU time
2316.4 sec
Geometry Sequence Energies
Step
Energy
0
-627.394028724
1
-627.439835039
2
-627.396266213
3
-627.440491881
4
-627.452900123
5
-627.458486536
6
-627.463056803
7
-627.463987090
8
-627.461168001
9
-627.462272760
10
-627.464627803
11
-627.465003395
12
-627.465018130
13
-627.465020687
14
-627.465021055
15
-627.465021055
16
-627.465021055
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.19690
0.03992428655
b
0.57039
0.01902616243
c
0.39425
0.01315076445
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
43.3128
0.6048
2
A
72.3382
2.7312
3
A
87.9794
0.4074
4
A
100.6391
3.1072
5
A
155.3816
2.5927
6
A
219.1411
3.2367
7
A
222.7785
6.6594
8
A
279.9542
5.8920
9
A
313.5821
2.0457
10
A
384.9250
2.0601
11
A
395.9461
4.3639
12
A
447.7716
1.9439
13
A
517.7352
5.2157
14
A
569.1157
0.9367
15
A
591.8837
14.4554
16
A
672.8552
7.8015
17
A
706.4914
9.6575
18
A
745.2320
24.0043
19
A
757.2504
38.1231
20
A
804.8262
10.7139
21
A
843.7057
3.4523
22
A
861.1371
30.2736
23
A
887.8169
8.0216
24
A
914.4818
2.5035
25
A
977.2743
4.8089
26
A
998.4440
59.2808
27
A
1004.4802
14.7991
28
A
1016.1939
20.9158
29
A
1034.5141
3.4895
30
A
1075.1856
1.2219
31
A
1099.3841
12.2565
32
A
1171.6841
10.7729
33
A
1196.6895
1.8109
34
A
1231.7879
10.9255
35
A
1303.9850
43.5468
36
A
1318.5321
28.4594
37
A
1339.2113
15.6950
38
A
1368.0921
8.1080
39
A
1392.8677
226.0169
40
A
1447.8036
7.1489
41
A
1485.9939
15.8163
42
A
1520.8450
18.3294
43
A
1612.7342
31.7184
44
A
1632.7833
171.6501
45
A
1666.8545
30.5150
46
A
1670.5957
222.7859
47
A
1798.1957
128.6314
48
A
2929.9724
213.9138
49
A
3182.4377
10.9292
50
A
3200.4079
1.6214
51
A
3215.3714
8.0292
52
A
3221.2060
0.2752
53
A
3223.1116
10.7432
54
A
3252.4601
1.8602
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT.