WebMO Job Summary
557332: C7H12 methylenecyclohexane, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-274.046537876 Hartree
ZPE
0.173752 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-273.866157 Hartree
Enthalpy
-273.865212 Hartree
Free Energy
-273.902955 Hartree
C
v
26.620 cal/mol-K
Entropy
79.435 cal/mol-K
Dipole Moment
1.0246 Debye
Server
batch (570395)
CPU time
5562.9 sec
Geometry Sequence Energies
Step
Energy
0
-274.042842664
1
-274.046482321
2
-274.046533102
3
-274.046537594
4
-274.046537876
5
-274.046537876
6
-274.046537876
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.10363
0.13688236280
b
2.46990
0.08238699587
c
1.73813
0.05797777608
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A'
131.5967
0.1816
2
A"
202.2719
0.1682
3
A'
303.8444
1.3128
4
A"
406.0171
1.1070
5
A'
408.4811
0.4447
6
A"
436.7976
0.0481
7
A'
476.3006
5.2581
8
A'
631.6678
8.0393
9
A"
728.4266
0.0640
10
A'
761.4643
1.5767
11
A"
796.1968
0.5827
12
A'
840.9652
0.7277
13
A'
869.0219
17.0078
14
A"
881.3604
4.8562
15
A'
913.0571
73.5326
16
A"
952.3048
1.5171
17
A"
989.6941
0.0711
18
A'
994.8040
7.0346
19
A'
1032.2381
2.1405
20
A"
1073.5032
0.0439
21
A"
1110.9978
0.6321
22
A'
1127.8541
0.5394
23
A"
1159.7106
1.8798
24
A'
1250.8390
1.3054
25
A'
1271.3436
1.1070
26
A"
1278.0660
3.0742
27
A"
1304.5179
0.3185
28
A"
1345.1227
0.2913
29
A'
1347.1242
0.1070
30
A"
1368.7512
0.1546
31
A'
1374.4948
8.9040
32
A"
1375.5318
0.0064
33
A'
1450.2514
1.4831
34
A"
1471.8936
5.8070
35
A'
1481.1776
10.4837
36
A"
1483.3897
6.5412
37
A'
1485.3066
14.7966
38
A'
1496.7887
0.1926
39
A'
1692.3646
59.2830
40
A"
2984.7157
19.9610
41
A'
2989.1140
58.6750
42
A'
2998.0281
31.3613
43
A"
3006.7253
28.1112
44
A'
3007.9912
86.4829
45
A'
3045.7298
110.0774
46
A"
3048.6548
92.6217
47
A'
3052.1207
120.3216
48
A"
3059.2400
71.8412
49
A'
3061.6761
51.0454
50
A'
3115.5284
20.0738
51
A"
3193.2258
29.6742
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
OLD HORSE! OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835.