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	-468.4883787 Hartree
ZPE	0.285686 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-468.190285 Hartree
Enthalpy	-468.189341 Hartree
Free Energy	-468.240011 Hartree
C_v	49.319 cal/mol-K
Entropy	106.645 cal/mol-K
Dipole Moment	1.4875 Debye
Server	batch (413223)
CPU time	26799.7 sec

Geometry Sequence Energies

Step	Energy
0	-468.481313102
1	-468.488141796
2	-468.488314206
3	-468.488344121
4	-468.488357232
5	-468.488366647
6	-468.488374778
7	-468.488378019
8	-468.488378646
9	-468.488378693
10	-468.488378700
11	-468.488378700
12	-468.488378700
Animation speed
Loop

Rotational Constants

Constant	Frequency (GHz)	Frequency (cm^-1)
a	1.97205	0.06578050739
b	0.66340	0.02212864208
c	0.61788	0.02061025831

Partial Charges

Atom	Symbol	Charge
1	C	-0.474606
2	C	0.226141
3	C	-0.527804
4	C	-0.269297
5	C	0.215192
6	C	-0.196808
7	H	0.097540
8	H	0.120638
9	H	0.059125
10	C	0.686109
11	C	-0.540695
12	H	0.117651
13	H	0.118376
14	H	0.118935
15	C	-0.541623
16	H	0.118431
17	H	0.119770
18	H	0.118619
19	C	-0.490138
20	H	0.118066
21	H	0.118451
22	H	0.121587
23	H	0.114283
24	H	0.098998
25	H	0.115696
26	H	0.106873
27	O	-0.430642
28	H	0.251078
29	H	0.076310
30	H	0.112101
31	H	0.121645

Vibrational Modes

Mode	Symmetry	Frequency (cm^-1)	IR (Raman) Intensity	Actions
1	A	44.8594	0.2098
2	A	81.4381	0.8812
3	A	177.3111	0.4618
4	A	193.0442	1.8488
5	A	197.1867	0.4709
6	A	242.5748	2.5464
7	A	255.4958	0.1054
8	A	261.7616	9.8990
9	A	267.1141	112.2093
10	A	280.8312	0.0237
11	A	335.7668	0.2043
12	A	346.2301	0.2009
13	A	383.1978	1.3900
14	A	393.1214	3.6917
15	A	401.9097	2.5090
16	A	441.8214	0.0666
17	A	478.0059	1.3848
18	A	492.0438	3.7755
19	A	528.3713	0.7378
20	A	675.8516	3.6744
21	A	759.4709	0.8648
22	A	783.0517	0.2156
23	A	823.2378	0.3423
24	A	824.0857	3.3065
25	A	902.9852	4.3369
26	A	911.9619	1.9824
27	A	929.7359	1.0007
28	A	930.5314	0.2984
29	A	944.9704	3.5165
30	A	957.3460	0.4149
31	A	964.4915	36.5123
32	A	1023.5690	16.1111
33	A	1027.4067	0.1671
34	A	1038.3212	26.2489
35	A	1047.6217	1.1999
36	A	1077.2006	1.4615
37	A	1086.2749	1.0183
38	A	1132.8698	0.1195
39	A	1146.5858	18.8352
40	A	1195.0892	0.2459
41	A	1205.1981	7.9955
42	A	1245.3336	3.3164
43	A	1251.1560	33.9890
44	A	1253.9272	11.4994
45	A	1272.7854	9.3323
46	A	1307.4841	1.0029
47	A	1336.1253	0.1169
48	A	1339.9658	2.7664
49	A	1365.9746	9.0487
50	A	1378.8147	0.0069
51	A	1381.5913	0.7595
52	A	1391.9221	4.0682
53	A	1399.1773	9.6451
54	A	1402.6209	3.6534
55	A	1403.6786	16.4624
56	A	1426.0774	6.4894
57	A	1432.3649	7.2648
58	A	1474.9479	4.4313
59	A	1482.5490	1.3937
60	A	1488.0789	5.9249
61	A	1489.0396	3.0260
62	A	1489.5845	1.2667
63	A	1492.7988	0.4201
64	A	1503.4591	1.2609
65	A	1507.6091	5.3613
66	A	1512.9581	3.5592
67	A	1522.8213	19.1339
68	A	2955.6572	25.6305
69	A	2975.3235	39.2411
70	A	3000.9213	64.6798
71	A	3015.1119	18.8007
72	A	3018.4003	49.6215
73	A	3018.7523	36.2787
74	A	3024.7381	19.2343
75	A	3027.8151	8.9899
76	A	3037.6390	28.9406
77	A	3041.4333	40.4070
78	A	3063.5030	30.8727
79	A	3070.3786	2.3088
80	A	3071.1326	13.8055
81	A	3073.7383	6.3967
82	A	3077.2239	97.5082
83	A	3082.7668	76.1054
84	A	3090.7254	33.6120
85	A	3093.0077	16.1216
86	A	3095.6809	47.2598
87	A	3824.7148	21.6629
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm^-1)

Quote

EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981