WebMO Job Summary
201050: C9H16 spiro, Optimize + Vib Freq - 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
16
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-352.598803407 Hartree
ZPE
0.234638 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-352.355606 Hartree
Enthalpy
-352.354662 Hartree
Free Energy
-352.398166 Hartree
C
v
33.852 cal/mol-K
Entropy
91.561 cal/mol-K
Dipole Moment
0.0276 Debye
Server
chem344 (884898)
CPU time
2490.3 sec
Geometry Sequence Energies
Step
Energy
0
-352.593912397
1
-352.598708152
2
-352.598787078
3
-352.598799307
4
-352.598799383
5
-352.598798861
6
-352.598795366
7
-352.598789783
8
-352.598787306
9
-352.598792040
10
-352.598791962
11
-352.598792234
12
-352.598797187
13
-352.598795846
14
-352.598800791
15
-352.598803302
16
-352.598803398
17
-352.598803468
18
-352.598803407
19
-352.598803407
20
-352.598803407
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.20189
0.10680355408
b
1.16036
0.03870544335
c
1.12370
0.03748259738
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
33.9190
0.0006
2
A
83.7816
0.0015
3
A
150.0892
0.0160
4
A
223.9009
0.0010
5
A
292.3548
0.0272
6
A
369.6869
0.0643
7
A
400.4939
0.0578
8
A
431.8535
0.0279
9
A
551.8264
0.8143
10
A
630.0461
0.5086
11
A
645.3151
0.2581
12
A
722.5418
0.1908
13
A
801.1770
1.0324
14
A
815.0590
0.3927
15
A
847.4678
0.9754
16
A
874.1222
0.2355
17
A
891.5338
0.1337
18
A
895.9087
0.2980
19
A
921.0098
1.0810
20
A
928.3071
1.1348
21
A
967.1922
1.7260
22
A
981.0676
2.3227
23
A
1004.9383
0.1029
24
A
1037.4828
0.2192
25
A
1045.3601
0.3099
26
A
1050.2632
0.1710
27
A
1065.3262
0.0476
28
A
1088.0503
0.3580
29
A
1119.8036
0.1886
30
A
1195.0015
0.2496
31
A
1212.7988
1.2206
32
A
1232.2301
0.7695
33
A
1253.8459
1.5207
34
A
1267.3698
0.5603
35
A
1269.4404
0.4877
36
A
1274.2799
3.0736
37
A
1294.2630
0.7109
38
A
1325.4150
0.3081
39
A
1336.6811
0.2649
40
A
1338.3212
0.3318
41
A
1357.0467
0.1825
42
A
1363.1647
0.8252
43
A
1366.9407
0.0274
44
A
1374.6096
1.0088
45
A
1380.2306
0.1451
46
A
1513.7512
0.7727
47
A
1514.9426
0.4616
48
A
1518.8355
3.0075
49
A
1522.1984
4.1433
50
A
1524.5253
2.2009
51
A
1528.7775
0.7247
52
A
1543.6524
0.9718
53
A
1549.6544
1.0112
54
A
3030.6305
23.7226
55
A
3032.3357
29.8560
56
A
3036.0631
3.2664
57
A
3036.8535
26.2150
58
A
3042.5479
34.1828
59
A
3045.0862
48.5283
60
A
3053.3701
18.5428
61
A
3065.5448
43.7040
62
A
3075.2212
37.2485
63
A
3083.0319
15.6620
64
A
3084.3402
64.1031
65
A
3085.9990
2.5777
66
A
3091.1118
11.3306
67
A
3093.3161
47.8374
68
A
3100.4091
81.5337
69
A
3110.5139
88.8563
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS.0 WILL ROGERS