WebMO Job Summary
557334: C7H12 ethylenecyclopentane, Optimize + Vib Freq - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry
C
7
H
12
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.04166004 Hartree
ZPE
0.171862 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.862268 Hartree
Enthalpy
-273.861324 Hartree
Free Energy
-273.901623 Hartree
C
v
28.004 cal/mol-K
Entropy
84.817 cal/mol-K
Dipole Moment
0.4215 Debye
Server
batch (570397)
CPU time
11667.4 sec
Geometry Sequence Energies
Step
Energy
0
-274.036751770
1
-274.041460309
2
-274.041563591
3
-274.041603487
4
-274.041618910
5
-274.041646208
6
-274.041658886
7
-274.041659429
8
-274.041659724
9
-274.041659849
10
-274.041659993
11
-274.041660040
12
-274.041660040
13
-274.041660040
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.73406
0.19126765357
b
1.74001
0.05804048613
c
1.41372
0.04715662327
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
62.5730
0.0183
2
A
118.1702
0.4238
3
A
207.9532
1.9040
4
A
215.0886
2.1405
5
A
272.5985
2.9207
6
A
444.1205
6.6156
7
A
456.4336
1.1086
8
A
576.1864
0.2226
9
A
591.6864
9.2508
10
A
733.8774
2.1038
11
A
824.1959
16.1523
12
A
853.2627
7.7208
13
A
866.9084
4.9283
14
A
902.7799
1.8045
15
A
919.1170
0.8529
16
A
952.7116
10.0227
17
A
969.2776
16.0026
18
A
1027.0565
7.3422
19
A
1045.2739
4.4185
20
A
1060.9106
1.5541
21
A
1074.4848
2.0021
22
A
1152.6318
0.9477
23
A
1173.1889
1.0782
24
A
1190.9498
4.8842
25
A
1238.4093
1.7997
26
A
1253.0793
1.0768
27
A
1302.9516
0.3461
28
A
1314.8582
4.6614
29
A
1333.1013
0.7824
30
A
1338.9881
2.6883
31
A
1376.5836
1.6401
32
A
1407.4052
2.2924
33
A
1469.1235
7.3890
34
A
1471.2851
6.6287
35
A
1473.9855
9.2917
36
A
1480.6116
11.7972
37
A
1488.2106
5.4186
38
A
1500.1774
0.8287
39
A
1726.7928
3.1825
40
A
2996.0041
41.9008
41
A
3005.4204
65.1137
42
A
3009.1781
32.0116
43
A
3017.3304
37.7190
44
A
3023.7507
67.1647
45
A
3039.0004
41.4242
46
A
3058.2199
54.3588
47
A
3068.3828
37.2430
48
A
3073.3624
77.3813
49
A
3078.9789
94.7347
50
A
3092.2877
2.9003
51
A
3109.8526
75.3279
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE ONLY EXISTING THINGS ARE ATOMS AND EMPTY SPACE; ALL ELSE IS MERE OPINION. -- DEMOCRITUS OF ABDERA D. 370 B.C. EXPERIMENTS ARE THE ONLY MEANS OF KNOWLEDGE AT OUR DISPOSAL THE REST IS POETRY, IMAGINATION. -- MAX PLANCK