WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry	C₁₂H₁₈
Symmetry	C1
Basis	6-31G(d)
RB3LYP Energy	-468.127370452 Hartree
ZPE	0.271365 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-467.843431 Hartree
Enthalpy	-467.842487 Hartree
Free Energy	-467.894862 Hartree
C_v	48.409 cal/mol-K
Entropy	110.233 cal/mol-K
Dipole Moment	0.2510 Debye
Server	batch (396402)
CPU time	3714.5 sec

Geometry Sequence Energies

Step	Energy
0	-468.064722157
1	-468.107290419
2	-468.120539047
3	-468.124693009
4	-468.126502692
5	-468.127070227
6	-468.127268596
7	-468.127313438
8	-468.127343091
9	-468.127357336
10	-468.127366471
11	-468.127370566
12	-468.127371051
13	-468.127370703
14	-468.127370452
15	-468.127370452
16	-468.127370452
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.46664	0.04892184446
b	0.58570	0.01953684906
c	0.51057	0.01703078201

Partial Charges

Atom	Symbol	Charge
1	C	-0.142340
2	C	0.158145
3	C	-0.180150
4	C	-0.129996
5	C	-0.132486
6	C	-0.126552
7	C	-0.191869
8	H	0.121746
9	H	0.126407
10	H	0.125977
11	H	0.126431
12	H	0.124358
13	H	0.119023
14	C	-0.073069
15	C	-0.449845
16	H	0.158821
17	H	0.137185
18	H	0.134708
19	C	-0.448952
20	H	0.146991
21	H	0.139223
22	H	0.140756
23	H	0.121914
24	C	-0.267489
25	C	-0.452609
26	H	0.141830
27	H	0.143845
28	H	0.149445
29	H	0.132433
30	H	0.146117

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity	Actions
1	A	43.1061	0.0137
2	A	57.7205	0.0027
3	A	85.0570	0.0565
4	A	116.6589	0.0995
5	A	162.3587	0.0378
6	A	198.5188	0.0427
7	A	232.0829	0.0370
8	A	258.4115	0.3403
9	A	283.0957	0.0145
10	A	310.3629	0.3441
11	A	318.4640	0.0096
12	A	332.6105	0.0579
13	A	399.5556	0.2401
14	A	416.2997	0.0276
15	A	417.1142	0.0221
16	A	479.8104	0.2696
17	A	552.0136	7.9761
18	A	631.8034	1.8032
19	A	635.6350	0.2498
20	A	717.0005	25.8079
21	A	765.3636	2.1608
22	A	774.9463	25.6367
23	A	821.3260	0.4998
24	A	858.8931	0.0240
25	A	861.4521	0.9092
26	A	908.2508	0.7237
27	A	925.5069	2.4891
28	A	941.9879	1.9377
29	A	961.7459	1.7057
30	A	964.8945	0.0299
31	A	978.3157	0.2641
32	A	992.0033	0.0573
33	A	1017.4193	0.4663
34	A	1047.8013	0.4057
35	A	1058.2437	3.5482
36	A	1074.5930	0.4149
37	A	1098.5384	2.1571
38	A	1124.2385	5.6248
39	A	1146.4051	0.7925
40	A	1184.6030	0.8712
41	A	1192.0257	0.1086
42	A	1203.7325	8.3311
43	A	1215.4445	0.1775
44	A	1231.2568	0.6361
45	A	1289.1912	3.1546
46	A	1301.0031	2.9761
47	A	1336.8686	4.0747
48	A	1363.6722	1.7179
49	A	1364.2892	0.5212
50	A	1371.8568	0.9221
51	A	1386.0954	3.0235
52	A	1410.0623	1.2052
53	A	1429.6183	2.1020
54	A	1439.1901	3.1360
55	A	1449.6439	5.8920
56	A	1501.3804	5.3762
57	A	1518.4979	1.3381
58	A	1520.6791	0.2090
59	A	1528.3472	2.1592
60	A	1530.6601	1.5059
61	A	1539.5599	1.0743
62	A	1540.6763	7.6467
63	A	1544.4139	9.2920
64	A	1547.6057	11.8984
65	A	1641.4409	1.5902
66	A	1663.0411	6.7017
67	A	3002.9641	0.1307
68	A	3016.9833	21.5709
69	A	3037.9729	16.4007
70	A	3038.5310	29.1898
71	A	3044.3640	32.9579
72	A	3048.1804	46.5875
73	A	3079.3684	15.5241
74	A	3097.2368	0.6729
75	A	3104.6697	69.9653
76	A	3107.3804	46.7647
77	A	3122.6623	50.3423
78	A	3131.0884	20.4612
79	A	3133.5737	34.2674
80	A	3171.9874	9.6667
81	A	3175.9384	2.6306
82	A	3186.7199	10.2053
83	A	3194.3907	45.7527
84	A	3206.9018	24.3284
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY