WebMO Job Summary

134484: Beznoin Conformation 3 HF/6-31G(d), Optimize + Vib Freq - Gaussian

Calculated Quantities

Quantity Value
Route #N HF/6-31G(d) OPT FREQ Geom=Connectivity
Geometry Sequence
Step Energy  
0 -686.778368697  
1 -686.824572049  
2 -686.832468846  
3 -686.851596891  
4 -686.854037721  
5 -686.859236048  
6 -686.857039009  
7 -686.860846269  
8 -686.861454787  
9 -686.860744542  
10 -686.862931376  
11 -686.863158505  
12 -686.863994692  
13 -686.863961608  
14 -686.864694217  
15 -686.865021155  
16 -686.865181784  
17 -686.865318498  
18 -686.865409804  
19 -686.865474515  
20 -686.865526171  
21 -686.865595870  
22 -686.865599795  
23 -686.865606434  
24 -686.865607877  
25 -686.865608475  
26 -686.865608521  
27 -686.865608521  
28 -686.865608521  
Animation speed  
Loop  
Stoichiometry C14H12O2
Symmetry C1
Basis 6-31G(d)
RHF Energy -686.865608521 Hartree
ZPE 0.241354 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -686.611842 Hartree
Enthalpy -686.610898 Hartree
Free Energy -686.665287 Hartree
Cv 47.751 cal/mol-K
Entropy 114.472 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 0.96128 0.03206484934
b 0.33667 0.01123010239
c 0.31403 0.01047491328
Dipole Moment
2.7654 Debye
Partial Charges
Atom Symbol Charge
1 C 0.093257
2 C 0.554456
3 C -0.125099
4 C -0.172600
5 C -0.220054
6 C -0.178669
7 C -0.213425
8 C -0.171668
9 H 0.245337
10 H 0.206079
11 H 0.206693
12 H 0.203863
13 H 0.245326
14 O -0.555960
15 C -0.054066
16 C -0.209112
17 C -0.196561
18 C -0.200501
19 C -0.194668
20 C -0.227411
21 H 0.211133
22 H 0.202836
23 H 0.203930
24 H 0.206668
25 H 0.233475
26 O -0.756141
27 H 0.453551
28 H 0.209329
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 24.2491 1.1706(8.3442)
2 A 29.4231 0.1091(6.0199)
3 A 62.4655 0.8095(8.2738)
4 A 110.6124 5.3008(2.2235)
5 A 161.0701 0.4630(3.6512)
6 A 187.6004 1.6024(0.7774)
7 A 232.5781 4.4530(6.0424)
8 A 256.9719 1.1436(3.1850)
9 A 286.9421 9.1099(0.4792)
10 A 310.4341 161.0795(1.5605)
11 A 401.3212 2.6323(2.3830)
12 A 446.8808 0.5124(2.3327)
13 A 453.8147 0.4582(0.1753)
14 A 459.4249 0.6038(0.5529)
15 A 495.1165 2.5944(0.8005)
16 A 510.2699 4.0402(1.3699)
17 A 551.8032 7.6086(4.2664)
18 A 665.7212 77.4438(0.9499)
19 A 676.7143 0.3614(5.4934)
20 A 678.5646 0.1012(4.9633)
21 A 712.6265 35.1961(3.0297)
22 A 756.5077 9.6054(0.3892)
23 A 774.3873 10.9180(8.1225)
24 A 779.1031 70.6207(1.4470)
25 A 800.0818 60.6567(3.9205)
26 A 855.9607 15.0366(0.9524)
27 A 869.5501 6.7747(1.8580)
28 A 955.2376 1.5873(6.7659)
29 A 959.1981 0.0171(1.6008)
30 A 967.4334 0.1728(2.6251)
31 A 1054.0569 0.7287(2.0293)
32 A 1073.3478 1.3154(2.5014)
33 A 1088.6166 0.9931(24.5192)
34 A 1092.8302 0.6270(35.5754)
35 A 1111.3534 0.6381(0.2739)
36 A 1111.9602 15.4171(5.8730)
37 A 1116.3794 6.0625(0.9505)
38 A 1129.8719 4.5345(4.2193)
39 A 1130.3413 0.5737(1.6291)
40 A 1134.5600 0.0184(0.5556)
41 A 1142.6630 7.8462(6.4445)
42 A 1181.7998 11.3477(0.6340)
43 A 1188.5844 0.4240(0.5029)
44 A 1203.6549 13.4618(3.6714)
45 A 1230.0270 5.6090(9.9116)
46 A 1248.2187 26.2589(1.2690)
47 A 1302.1436 2.5892(6.1804)
48 A 1303.7543 44.6041(12.7197)
49 A 1307.1674 0.5770(3.7698)
50 A 1324.7890 150.1662(8.8771)
51 A 1345.1121 7.2707(2.5366)
52 A 1349.2338 26.5552(0.5054)
53 A 1428.1150 122.4457(17.1606)
54 A 1456.7994 26.4182(5.9920)
55 A 1474.1925 8.3805(0.6891)
56 A 1483.4485 16.0834(4.6900)
57 A 1556.7550 0.9364(12.2777)
58 A 1612.7640 24.1682(1.8553)
59 A 1620.0192 11.9049(2.4939)
60 A 1668.8386 1.5690(1.3504)
61 A 1670.0268 13.7864(0.8484)
62 A 1781.2122 9.0045(5.2532)
63 A 1785.5008 1.3117(7.0458)
64 A 1806.4585 23.9470(86.4838)
65 A 1810.9993 2.9006(29.1514)
66 A 1965.5604 220.5214(32.7403)
67 A 3242.8489 25.8929(89.2183)
68 A 3356.6348 0.5037(40.0116)
69 A 3358.5648 0.8278(60.2175)
70 A 3366.6737 10.3842(105.8760)
71 A 3373.1503 23.2263(96.5996)
72 A 3378.2592 25.6974(42.0859)
73 A 3385.7349 36.0654(173.2903)
74 A 3388.1909 26.1334(136.7292)
75 A 3396.9619 8.7408(146.9314)
76 A 3415.7020 5.0502(78.3900)
77 A 3452.6235 2.4824(68.0675)
78 A 4103.6047 74.7843(103.9325)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Raman Spectrum  
Peak Width (cm-1)
Quote SOME THINGS ARE EASY, THEY ARE ONLY HARD TO DO. -- A. EINSTEIN TO J. O. HIRSCHFELDER THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?)
Server chem344 (514734)
CPU time 10686.3 sec