WebMO Job Summary

515466: C14H12 cis stilbene, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry C14H12
Symmetry C2
Basis 6-31G(d)
RB3LYP Energy -540.701937191 Hartree
ZPE 0.215616 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -540.475269 Hartree
Enthalpy -540.474325 Hartree
Free Energy -540.524277 Hartree
Cv 44.242 cal/mol-K
Entropy 105.133 cal/mol-K
Dipole Moment 0.1962 Debye
Server batch (528506)
CPU time 4549.7 sec

Geometry Sequence Energies

Step Energy  
0 -540.691829667  
1 -540.695715884  
2 -540.699125437  
3 -540.689813973  
4 -540.698353235  
5 -540.700303011  
6 -540.701250290  
7 -540.701739516  
8 -540.701884601  
9 -540.701931529  
10 -540.701936542  
11 -540.701937104  
12 -540.701937191  
13 -540.701937191  
14 -540.701937191  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 1.62452 0.05418815439
b 0.38502 0.01284288479
c 0.33636 0.01121976191

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 33.3350 0.0015
2 B 34.6529 0.0240
3 A 80.0521 0.0363
4 B 160.4924 0.5145
5 A 163.5665 0.0264
6 B 249.3297 1.6799
7 A 267.0194 0.2927
8 A 410.1379 0.0141
9 B 414.3424 0.2451
10 A 419.7543 0.0453
11 B 462.1354 5.6164
12 B 513.9284 10.9343
13 A 527.8352 1.0205
14 A 577.0955 2.2227
15 B 633.7584 0.5217
16 A 634.8416 0.0031
17 B 699.1148 5.3113
18 A 712.5022 9.0915
19 B 714.7409 46.1120
20 B 749.2687 9.9088
21 A 768.1475 1.3616
22 A 787.3646 4.6562
23 B 807.2439 49.2118
24 B 859.3365 0.9605
25 A 862.1228 0.0213
26 B 878.5777 5.9857
27 A 931.9096 0.2306
28 B 942.1409 20.1047
29 B 969.8769 1.6911
30 A 971.4544 0.0028
31 A 991.8906 0.4911
32 B 995.3868 2.7680
33 A 1000.0507 0.7351
34 B 1016.7994 0.4692
35 A 1016.9807 0.0469
36 A 1057.5917 1.0035
37 B 1058.6716 3.2283
38 A 1111.4613 1.5850
39 B 1115.6786 5.8159
40 A 1181.1943 0.0493
41 B 1192.4071 0.0135
42 A 1193.3305 0.0084
43 B 1215.5803 1.7224
44 A 1216.9885 0.6548
45 B 1237.6810 0.1124
46 A 1283.6477 0.0144
47 B 1341.4139 0.1622
48 A 1366.8862 0.3826
49 B 1368.4815 0.5238
50 A 1373.0837 1.4559
51 B 1459.0217 10.8646
52 A 1491.9431 6.8333
53 B 1499.9732 10.4735
54 A 1542.5305 4.2897
55 B 1547.2762 9.8343
56 A 1630.8994 0.1017
57 B 1634.1218 1.4892
58 A 1658.4236 0.0002
59 B 1662.0690 7.1309
60 A 1697.2908 0.2232
61 B 3133.3092 0.4280
62 A 3154.8991 31.4520
63 B 3175.8470 2.7388
64 A 3175.9433 11.8361
65 B 3184.0443 0.1486
66 A 3184.2675 2.0330
67 B 3194.0583 23.0327
68 A 3194.1811 38.6636
69 B 3206.3272 67.2282
70 A 3206.7591 7.3273
71 B 3219.3751 7.3601
72 A 3220.5910 4.5057
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT