WebMO Job Summary

125027: Biphenyl, Optimize + Vib Freq - Gaussian

Calculated Quantities

Expand all

Overview

Quantity Value
Route #N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry C12H10
Symmetry D2
Basis 6-311+G(2d,p)
RM062X Energy -463.231304204 Hartree
ZPE 0.182165 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -463.040267 Hartree
Enthalpy -463.039322 Hartree
Free Energy -463.082497 Hartree
Cv 36.111 cal/mol-K
Entropy 90.868 cal/mol-K
Dipole Moment 0.0000 Debye
Server batch (127466)
CPU time 8380.1 sec

Geometry Sequence Energies

Step Energy  
0 -463.230600219  
1 -463.231289213  
2 -463.231303104  
3 -463.231304074  
4 -463.231304204  
5 -463.231304204  
6 -463.231304204  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 2.88604 0.09626793213
b 0.55116 0.01838471867
c 0.48144 0.01605910980

Partial Charges

Atom Symbol Charge
1 C -0.168711  
2 C -0.249258  
3 C -0.168711  
4 C -0.482647  
5 C 0.914168  
6 C -0.482647  
7 H 0.133606  
8 C 0.914168  
9 C -0.482647  
10 C -0.168711  
11 C -0.249258  
12 C -0.168711  
13 C -0.482647  
14 H 0.133606  
15 H 0.123241  
16 H 0.124113  
17 H 0.123241  
18 H 0.133606  
19 H 0.133606  
20 H 0.123241  
21 H 0.124113  
22 H 0.123241  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 62.0855 0.0000
2 B3 95.1266 1.0017
3 B2 124.9142 0.1459
4 B2 269.7020 0.0126
5 A 315.1451 0.0000
6 B3 368.0448 0.5317
7 B1 413.7347 0.3250
8 A 420.5876 0.0000
9 B3 503.4450 9.4804
10 B2 558.7904 3.5614
11 B1 624.1987 6.4511
12 B3 627.6572 0.0032
13 B2 639.5624 0.0817
14 B2 717.3546 10.9021
15 B3 721.0318 68.3400
16 B3 761.2252 72.7328
17 A 762.6082 0.0000
18 B2 805.9162 7.2491
19 B1 866.8659 0.3403
20 A 868.0200 0.0000
21 B3 936.7335 1.9445
22 B2 955.7434 0.9555
23 B1 996.4047 0.7579
24 A 997.7249 0.0000
25 B3 1018.0641 0.1120
26 B2 1018.1462 0.0298
27 B1 1021.4409 1.2795
28 A 1026.6829 0.0000
29 B1 1038.0894 6.0686
30 A 1065.4803 0.0000
31 B1 1076.9907 3.5053
32 B2 1112.7086 8.7751
33 B3 1115.2107 0.6487
34 B2 1177.9229 0.0210
35 B3 1178.4109 0.0326
36 B1 1204.9933 0.5889
37 A 1211.0136 0.0000
38 B2 1295.0004 0.7690
39 B3 1319.8162 0.0625
40 A 1323.3458 0.0000
41 B3 1358.1169 0.0483
42 B2 1359.1327 1.1311
43 B2 1478.8747 8.8566
44 B3 1508.1887 1.2453
45 B1 1529.6366 32.0370
46 A 1558.4663 0.0000
47 B2 1642.5131 3.4152
48 B3 1659.9832 0.1918
49 B1 1679.0471 14.3310
50 A 1681.7009 0.0000
51 B1 3175.3105 7.2475
52 A 3177.0963 0.0000
53 B3 3178.0483 0.0817
54 B2 3181.5589 0.1536
55 B1 3187.4108 4.3032
56 A 3189.8017 0.0000
57 B3 3194.7731 2.8878
58 B2 3195.6294 18.7633
59 B1 3204.7211 16.3944
60 A 3205.1504 0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA