WebMO Job Summary

Overview

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Stoichiometry	C₁₀H₂₀O
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-468.489488092 Hartree
ZPE	0.285621 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-468.191405 Hartree
Enthalpy	-468.190461 Hartree
Free Energy	-468.241401 Hartree
C_v	49.430 cal/mol-K
Entropy	107.212 cal/mol-K
Dipole Moment	1.6932 Debye
Server	batch (413222)
CPU time	28533 sec

Geometry Sequence Energies

Step	Energy
0	-468.482223195
1	-468.489260272
2	-468.489424555
3	-468.489451549
4	-468.489470362
5	-468.489479849
6	-468.489485212
7	-468.489487177
8	-468.489487467
9	-468.489487628
10	-468.489487826
11	-468.489488001
12	-468.489488092
13	-468.489488092
14	-468.489488092
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	2.23908	0.07468766943
b	0.59486	0.01984239377
c	0.54010	0.01801579678

Partial Charges

Atom	Symbol	Charge
1	C	-0.274425
2	C	0.098104
3	C	-0.356951
4	C	-0.262274
5	C	0.017617
6	C	-0.249361
7	H	0.104356
8	H	0.104347
9	H	0.066251
10	C	0.705606
11	C	-0.546197
12	H	0.117344
13	H	0.120143
14	H	0.120028
15	C	-0.551472
16	H	0.121399
17	H	0.119822
18	H	0.119836
19	C	-0.501475
20	H	0.118865
21	H	0.120897
22	H	0.119530
23	H	0.107078
24	H	0.102300
25	H	0.121156
26	H	0.093964
27	H	0.078290
28	O	-0.416215
29	H	0.249494
30	H	0.117240
31	H	0.114703

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity	Actions
1	A	37.1750	0.3616
2	A	78.4751	0.6582
3	A	179.9911	1.0491
4	A	211.6257	1.2858
5	A	221.9556	2.0244
6	A	236.7641	0.4009
7	A	255.1588	1.1234
8	A	259.2174	2.3165
9	A	265.7855	90.6308
10	A	277.8137	9.8299
11	A	318.6679	5.5798
12	A	326.2497	0.8660
13	A	356.9051	4.1846
14	A	387.3916	0.0260
15	A	441.6188	0.0394
16	A	445.8443	0.2781
17	A	468.4280	4.0296
18	A	485.9096	1.5880
19	A	512.8877	2.9084
20	A	579.8928	6.7082
21	A	757.5998	1.2782
22	A	796.5075	0.4503
23	A	798.2169	0.9618
24	A	868.5819	0.4933
25	A	912.9757	5.0613
26	A	919.1184	2.5398
27	A	930.1360	0.4330
28	A	932.2702	0.6692
29	A	957.0445	1.0215
30	A	965.5869	4.4804
31	A	991.8246	11.9727
32	A	1026.2025	2.4445
33	A	1036.7231	4.8507
34	A	1041.9774	13.0352
35	A	1069.6496	30.6163
36	A	1079.6540	39.9218
37	A	1083.7104	35.2494
38	A	1126.9813	4.3904
39	A	1140.1994	4.6494
40	A	1199.4607	17.5422
41	A	1217.7296	2.7357
42	A	1244.7446	7.0717
43	A	1255.2775	2.3229
44	A	1259.8974	19.5759
45	A	1284.4274	2.8526
46	A	1294.9900	12.3878
47	A	1332.0885	0.9745
48	A	1341.4134	1.0280
49	A	1348.7329	1.4697
50	A	1356.1934	1.1517
51	A	1374.5984	0.4804
52	A	1391.2513	5.9033
53	A	1399.1401	11.9916
54	A	1402.5225	8.4284
55	A	1404.9436	12.7205
56	A	1431.9947	1.3863
57	A	1433.5005	8.8756
58	A	1484.6430	0.9107
59	A	1487.1305	1.2527
60	A	1489.5489	0.8622
61	A	1490.1350	1.8373
62	A	1494.1042	2.3182
63	A	1499.4221	9.0952
64	A	1507.8813	0.3971
65	A	1511.5052	5.1387
66	A	1512.8768	3.8815
67	A	1521.6521	19.1272
68	A	2949.3365	39.0069
69	A	2965.4530	11.3650
70	A	3002.2798	52.2309
71	A	3012.5908	4.3400
72	A	3016.6134	23.9573
73	A	3017.7246	1.2931
74	A	3020.4009	24.8406
75	A	3021.8352	43.6280
76	A	3028.7470	28.3748
77	A	3043.0478	55.8795
78	A	3064.9221	36.1834
79	A	3070.7260	17.1680
80	A	3072.0535	3.2751
81	A	3073.3641	18.7742
82	A	3077.3495	71.3783
83	A	3081.4557	86.7325
84	A	3090.8535	0.4943
85	A	3094.0449	24.5912
86	A	3094.2410	73.7006
87	A	3821.5337	19.9987
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857.