WebMO Job Summary
124560: Biphenyl (90 ° Dihedral), Transition State Optimization - Gaussian
Raw Output
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Calculated Quantities
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Overview
Quantity
Value
Route
#N M062X/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivit
Stoichiometry
C
12
H
10
Symmetry
D2D
Basis
6-311+G(2d,p)
RM062X Energy
-463.227800001 Hartree
ZPE
0.182181 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-463.037499 Hartree
Enthalpy
-463.036555 Hartree
Free Energy
-463.077904 Hartree
C
v
34.072 cal/mol-K
Entropy
87.026 cal/mol-K
Dipole Moment
0.0000 Debye
Server
batch (126999)
CPU time
7879.7 sec
Geometry Sequence Energies
Step
Energy
0
-463.180625803
1
-463.220973777
2
-463.227472115
3
-463.227789379
4
-463.227800001
5
-463.227800001
6
-463.227800001
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.88289
0.09616285944
b
0.51470
0.01716854398
c
0.51470
0.01716854398
Partial Charges
Atom
Symbol
Charge
1
C
-0.290222
2
C
-0.057710
3
C
-0.290222
4
C
-0.280490
5
C
0.555430
6
C
-0.280490
7
H
0.135098
8
C
0.555430
9
C
-0.280490
10
C
-0.290222
11
C
-0.057710
12
C
-0.290222
13
C
-0.280490
14
H
0.135098
15
H
0.125102
16
H
0.123304
17
H
0.125102
18
H
0.135098
19
H
0.135098
20
H
0.125102
21
H
0.123304
22
H
0.125102
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B1
-49.1105
0.0000
2
E
95.7307
0.5497
3
E
95.7307
0.5497
4
A1
303.5813
0.0000
5
E
305.1274
0.0139
6
E
305.1274
0.0139
7
B1
412.1131
0.0000
8
A2
412.5989
0.0000
9
E
552.6093
11.8045
10
E
552.6093
11.8045
11
B2
626.2389
4.3470
12
E
634.1192
0.1273
13
E
634.1193
0.1273
14
E
723.6027
46.1243
15
E
723.6027
46.1243
16
A1
762.4812
0.0000
17
E
791.4876
26.1504
18
E
791.4876
26.1504
19
A2
871.2665
0.0000
20
B1
874.4883
0.0000
21
E
949.6806
1.8886
22
E
949.6806
1.8886
23
B1
1000.6224
0.0000
24
A2
1000.6802
0.0000
25
E
1021.4866
0.0925
26
E
1021.4866
0.0925
27
B2
1024.4406
5.6220
28
A1
1026.3240
0.0000
29
B2
1040.2860
7.5351
30
A1
1064.3321
0.0000
31
B2
1081.3181
3.2668
32
E
1110.0287
4.9372
33
E
1110.0288
4.9372
34
E
1180.1228
0.0019
35
E
1180.1228
0.0019
36
A1
1205.3585
0.0000
37
B2
1205.9222
0.9616
38
E
1313.8071
0.0173
39
E
1313.8071
0.0173
40
A1
1328.3974
0.0000
41
E
1355.3474
0.3984
42
E
1355.3474
0.3984
43
E
1491.5588
5.4167
44
E
1491.5588
5.4167
45
B2
1531.4671
27.0821
46
A1
1560.4914
0.0000
47
E
1656.0589
1.1206
48
E
1656.0589
1.1206
49
B2
1676.1714
13.3615
50
A1
1688.7539
0.0000
51
B2
3178.1035
1.8956
52
A1
3178.1574
0.0000
53
E
3182.9625
0.0173
54
E
3182.9625
0.0173
55
B2
3190.3600
8.4633
56
A1
3190.7398
0.0000
57
E
3197.3268
11.4203
58
E
3197.3268
11.4203
59
B2
3205.6001
14.9088
60
A1
3205.8489
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
YOU WILL NEVER "FIND" TIME FOR ANYTHING. IF YOU WANT TIME, YOU MUST MAKE IT. -- CHARLES BIXTON