WebMO Job Summary
379197: C6H8O 2,5-cyclohexadien-1-ol, Optimize + Vib Freq 12 proc + 10 - Gaussian
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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
6
H
8
O
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-308.623377473 Hartree
ZPE
0.126694 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-308.490232 Hartree
Enthalpy
-308.489288 Hartree
Free Energy
-308.526959 Hartree
C
v
24.420 cal/mol-K
Entropy
79.285 cal/mol-K
Dipole Moment
1.6230 Debye
Server
batch (390381)
CPU time
1789.7 sec
Geometry Sequence Energies
Step
Energy
0
-308.618413814
1
-308.622375958
2
-308.622838714
3
-308.623053382
4
-308.623207436
5
-308.623293805
6
-308.623348404
7
-308.623364029
8
-308.623376123
9
-308.623377473
10
-308.623377473
11
-308.623377473
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.73799
0.15804233474
b
2.51388
0.08385401076
c
1.77415
0.05917927395
Partial Charges
Atom
Symbol
Charge
1
C
0.052672
2
C
-0.094989
3
C
-0.104290
4
C
-0.343180
5
C
-0.103433
6
C
-0.112096
7
H
0.114325
8
H
0.125461
9
H
0.157865
10
H
0.159814
11
H
0.126141
12
H
0.134216
13
H
0.124491
14
O
-0.620830
15
H
0.383834
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
87.4970
0.7872
2
A
241.3230
122.9866
3
A
292.6746
1.9894
4
A
304.1618
4.1100
5
A
454.3849
3.6386
6
A
487.0993
7.2493
7
A
562.3196
20.5038
8
A
576.0425
1.1574
9
A
729.1317
18.9543
10
A
740.4515
0.2748
11
A
879.4545
14.9113
12
A
907.9237
3.9811
13
A
953.9087
3.0247
14
A
976.7460
2.8787
15
A
982.0097
22.2928
16
A
1001.2048
0.2013
17
A
1018.3104
0.5353
18
A
1056.6903
115.4594
19
A
1079.4273
2.5930
20
A
1187.8136
1.0888
21
A
1223.5696
1.9886
22
A
1230.9563
11.9267
23
A
1242.6040
74.4799
24
A
1368.5059
15.3593
25
A
1384.6258
2.4495
26
A
1409.7255
0.8210
27
A
1436.6544
12.2570
28
A
1466.0212
4.0122
29
A
1492.6716
3.8220
30
A
1723.9359
2.4427
31
A
1766.1835
4.8477
32
A
2936.4696
75.9911
33
A
2994.2417
37.8938
34
A
3008.5444
24.5456
35
A
3145.9517
16.5307
36
A
3164.9917
15.0007
37
A
3173.1105
41.5164
38
A
3191.9348
23.6769
39
A
3733.0574
7.3588
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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