WebMO Job Summary
635939: E - Anti Anti - C1, Import - Gaussian
Raw Output
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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
-627.467851472 Hartree
ZPE
0.146278 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-627.310544 Hartree
Enthalpy
-627.309599 Hartree
Free Energy
-627.359847 Hartree
C
v
40.539 cal/mol-K
Entropy
105.756 cal/mol-K
Dipole Moment
5.3923 Debye
Server
(0)
CPU time
2918.2 sec
Geometry Sequence Energies
Step
Energy
0
-627.397896012
1
-627.444284797
2
-627.409546237
3
-627.441048210
4
-627.454593193
5
-627.462167573
6
-627.461051240
7
-627.466684517
8
-627.467172634
9
-627.460142109
10
-627.467644906
11
-627.467844281
12
-627.467844852
13
-627.467850270
14
-627.467851421
15
-627.467851472
16
-627.467851472
17
-627.467851472
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.23133
0.04107274773
b
0.51221
0.01708548652
c
0.36555
0.01219343550
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
39.9498
1.1982
2
A
68.5552
2.4577
3
A
91.2305
2.2511
4
A
135.8909
4.0336
5
A
152.8853
3.4361
6
A
188.2964
4.7146
7
A
252.0585
1.4279
8
A
281.3545
6.6950
9
A
320.9550
1.0220
10
A
380.1277
1.8994
11
A
405.4035
0.8981
12
A
442.1760
0.6892
13
A
515.1368
4.9189
14
A
557.8722
4.3395
15
A
605.5240
12.0727
16
A
626.1569
0.8382
17
A
687.7350
7.6344
18
A
709.5409
12.6583
19
A
758.9082
39.1286
20
A
804.9741
12.0599
21
A
844.0982
13.7921
22
A
858.7015
0.3028
23
A
876.6187
21.6001
24
A
910.4692
0.0829
25
A
979.5616
1.6183
26
A
1002.9428
13.3047
27
A
1007.9359
13.1176
28
A
1032.3425
3.1079
29
A
1075.3972
1.5149
30
A
1098.3240
5.9914
31
A
1142.6965
161.4820
32
A
1172.4441
21.8717
33
A
1197.4760
1.8468
34
A
1234.1799
4.9470
35
A
1273.8015
7.9105
36
A
1314.6296
2.8583
37
A
1349.2706
3.4794
38
A
1366.0914
24.5818
39
A
1393.3394
237.7740
40
A
1437.3365
0.4455
41
A
1486.7186
12.3664
42
A
1521.2391
9.5994
43
A
1612.4277
55.0463
44
A
1632.8443
146.5171
45
A
1666.4615
48.1110
46
A
1689.0153
39.6604
47
A
1792.1034
336.6711
48
A
2912.5647
110.0460
49
A
3197.2284
3.5585
50
A
3202.0651
1.0779
51
A
3208.9442
2.7440
52
A
3216.8493
7.8437
53
A
3224.8394
8.2427
54
A
3253.1079
1.8651
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949