WebMO Job Summary

134085: Beznoin Conformation 1 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 -686.841073630  
1 -686.861392158  
2 -686.865829478  
3 -686.869344704  
4 -686.869599192  
5 -686.869899297  
6 -686.870004245  
7 -686.870070381  
8 -686.870130575  
9 -686.870180071  
10 -686.870185656  
11 -686.870189786  
12 -686.870194058  
13 -686.870197357  
14 -686.870198986  
15 -686.870199794  
16 -686.870199876  
17 -686.870199876  
18 -686.870199876  
Animation speed  
Loop  
Stoichiometry C14H12O2
Symmetry C1
Basis 6-31G(d)
RHF Energy -686.870199876 Hartree
ZPE 0.241525 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -686.616345 Hartree
Enthalpy -686.615401 Hartree
Free Energy -686.669673 Hartree
Cv 47.433 cal/mol-K
Entropy 114.224 cal/mol-K
Rotational Constants
Constant Frequency (GHz) Frequency (cm-1)
a 0.85994 0.02868451080
b 0.36657 0.01222745904
c 0.30749 0.01025676236
Dipole Moment
3.9396 Debye
Partial Charges
Atom Symbol Charge
1 C 0.095433
2 C 0.021991
3 C -0.226366
4 C -0.197480
5 C -0.199795
6 C -0.195627
7 C -0.210747
8 H 0.222241
9 H 0.206285
10 H 0.204246
11 H 0.203969
12 H 0.200490
13 C 0.506587
14 C -0.101970
15 C -0.188506
16 C -0.215550
17 C -0.178730
18 C -0.211104
19 C -0.170135
20 H 0.249988
21 H 0.212284
22 H 0.212794
23 H 0.211052
24 H 0.222042
25 O -0.581236
26 O -0.751035
27 H 0.473245
28 H 0.185633
Vibrational Modes
Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A 25.1974 0.0942(7.2918)
2 A 35.1342 0.2776(9.7419)
3 A 53.7858 0.2050(8.1218)
4 A 103.9980 0.5494(0.9787)
5 A 164.5465 0.2494(1.0447)
6 A 167.6000 1.0289(2.0241)
7 A 202.8938 5.7659(6.5878)
8 A 272.3733 6.3611(2.3496)
9 A 330.7562 3.3995(1.8393)
10 A 383.2921 36.3271(1.5801)
11 A 403.7138 74.3215(0.8417)
12 A 427.5159 24.9464(3.8341)
13 A 451.9256 0.1457(0.1515)
14 A 457.8685 4.1757(0.1341)
15 A 480.4802 9.6796(0.4523)
16 A 518.8181 3.8647(1.7853)
17 A 572.1564 15.5606(4.4252)
18 A 657.8379 47.5094(0.4039)
19 A 675.8651 0.1078(6.2634)
20 A 678.7324 0.4818(4.6974)
21 A 736.9508 9.5360(1.8156)
22 A 755.1899 5.7670(2.9202)
23 A 772.1510 53.0491(5.5333)
24 A 783.4551 57.7034(0.4769)
25 A 850.3787 36.3203(3.9566)
26 A 860.9846 19.2676(1.9473)
27 A 926.9551 20.9241(3.8189)
28 A 949.7512 4.7676(7.1671)
29 A 957.9616 0.1530(2.2582)
30 A 960.6340 0.2025(3.1026)
31 A 1045.7781 0.7724(0.9667)
32 A 1067.8952 7.6164(2.7357)
33 A 1079.1025 72.1908(20.1041)
34 A 1090.9965 1.5548(9.2447)
35 A 1094.3773 16.3197(27.3388)
36 A 1103.8242 0.0854(0.6145)
37 A 1114.5126 0.1115(0.0621)
38 A 1127.4414 0.6920(0.3603)
39 A 1130.8285 0.7606(3.9971)
40 A 1133.9635 3.8922(15.4575)
41 A 1138.0027 0.2709(0.4865)
42 A 1184.6534 2.8587(0.2409)
43 A 1188.7124 0.9679(0.3399)
44 A 1213.8209 8.5760(3.3675)
45 A 1231.5741 11.6788(9.9769)
46 A 1239.1648 111.1422(8.8232)
47 A 1301.4055 37.8985(8.9410)
48 A 1306.9767 0.3857(7.3429)
49 A 1311.5743 32.3269(9.0039)
50 A 1331.5417 13.8459(2.5039)
51 A 1342.7473 17.2704(9.2836)
52 A 1353.4064 12.9254(1.9836)
53 A 1416.1547 212.7171(21.9564)
54 A 1451.6185 12.6578(1.8573)
55 A 1474.8117 15.1587(1.9103)
56 A 1510.6049 0.8008(0.7885)
57 A 1582.1125 72.6776(5.8789)
58 A 1614.4055 21.1274(2.1983)
59 A 1625.4266 7.2890(0.9827)
60 A 1670.8892 2.8948(1.8142)
61 A 1671.6486 8.7524(0.7623)
62 A 1781.7474 11.2096(6.0162)
63 A 1787.6600 1.2052(8.2806)
64 A 1806.5966 24.7060(89.1691)
65 A 1811.9974 0.7944(24.9937)
66 A 1957.5617 235.5043(45.8567)
67 A 3252.0324 29.6291(38.4223)
68 A 3349.1121 9.7983(38.4539)
69 A 3359.2169 0.5667(74.7850)
70 A 3363.1296 0.5555(55.3331)
71 A 3369.4651 17.9056(81.7621)
72 A 3377.0921 15.1630(101.0933)
73 A 3379.4221 35.6657(23.1661)
74 A 3388.8435 33.6612(116.0964)
75 A 3389.5780 19.1788(293.1431)
76 A 3414.3510 13.1584(41.4911)
77 A 3415.5912 1.3175(127.8401)
78 A 4044.9975 96.6496(29.6990)
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Raman Spectrum  
Peak Width (cm-1)
Quote LAWS OF PROGRAMMING DEFINITION: A WORKING PROGRAM IS ONE THAT HAS ONLY UNOBSERVED BUGS.
Server chem344 (512978)
CPU time 6406.8 sec