WebMO Job Summary
385339: C9H16O4 orthoester (85 C), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358
Method
B3LYP
Stoichiometry
C
9
H
16
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-653.684233502 Hartree
ZPE
0.245870 Hartree
Conditions
358.000K, 1.00000 atm
Internal Energy
-653.418330 Hartree
Enthalpy
-653.417196 Hartree
Free Energy
-653.494123 Hartree
C
v
61.164 cal/mol-K
Entropy
134.839 cal/mol-K
Dipole Moment
5.0279 Debye
Server
class (386922)
CPU time
27962 sec
Geometry Sequence Energies
Step
Energy (au)
0
-653.673610552
1
-653.683187257
2
-653.683967084
3
-653.684137117
4
-653.683986350
5
-653.684165772
6
-653.684226585
7
-653.684230580
8
-653.684231449
9
-653.684231750
10
-653.684231961
11
-653.684232128
12
-653.684232471
13
-653.684232895
14
-653.684233119
15
-653.684233414
16
-653.684233489
17
-653.684233502
18
-653.684233502
19
-653.684233502
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.35430
0.04517458541
b
0.42401
0.01414345120
c
0.35389
0.01180449976
Partial Charges
Atom
Symbol
Charge
1
C
-0.567074
2
C
0.407787
3
O
-0.436875
4
C
-0.140985
5
C
0.126022
6
C
-0.050628
7
O
-0.371339
8
C
0.020917
9
C
0.048719
10
O
-0.356732
11
H
0.113664
12
H
0.111508
13
H
0.112534
14
H
0.106579
15
O
-0.426017
16
C
0.263490
17
C
-0.556464
18
H
0.120307
19
H
0.125060
20
H
0.125598
21
H
0.119567
22
H
0.126492
23
H
0.142957
24
H
0.148692
25
H
0.141595
26
H
0.131759
27
H
0.145814
28
H
0.139424
29
H
0.127628
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
23.8983
3.5884
2
A
49.3670
0.4051
3
A
69.7597
0.6457
4
A
76.9390
0.2808
5
A
83.7699
1.0652
6
A
107.8940
4.5070
7
A
109.8819
3.6800
8
A
122.5938
1.3354
9
A
185.2377
11.1961
10
A
204.1109
0.8728
11
A
226.6471
1.8261
12
A
252.1389
1.0553
13
A
309.4339
4.0749
14
A
328.2531
2.7718
15
A
352.9451
4.2951
16
A
453.6250
5.4375
17
A
475.1261
0.6740
18
A
485.6391
0.4541
19
A
571.1229
19.9603
20
A
669.5794
1.0482
21
A
675.2361
5.9727
22
A
692.1230
4.2094
23
A
742.0344
1.0521
24
A
791.9429
14.6623
25
A
835.0635
2.7061
26
A
842.0893
11.2069
27
A
862.1257
38.7350
28
A
897.5496
6.9762
29
A
906.4588
3.8251
30
A
950.9171
23.6605
31
A
955.9415
27.2303
32
A
972.1422
48.7315
33
A
1037.9490
2.7371
34
A
1058.3263
33.2542
35
A
1071.0298
169.6224
36
A
1098.2337
17.2191
37
A
1108.7683
255.5967
38
A
1114.6204
61.3906
39
A
1134.2009
89.2954
40
A
1155.9785
10.5646
41
A
1178.5331
27.4025
42
A
1181.8701
3.4595
43
A
1209.8807
8.7763
44
A
1233.1809
27.6653
45
A
1244.2211
88.9825
46
A
1260.4749
70.4778
47
A
1298.8266
0.6396
48
A
1311.6791
58.6946
49
A
1322.8090
80.8844
50
A
1381.6984
4.7439
51
A
1385.1351
6.0868
52
A
1386.7408
39.9186
53
A
1396.6564
2.6730
54
A
1407.7508
6.7427
55
A
1422.5056
3.0690
56
A
1459.5860
2.5705
57
A
1468.6048
24.9947
58
A
1478.6577
10.4177
59
A
1480.3055
12.4838
60
A
1485.0595
6.8096
61
A
1502.6075
3.9569
62
A
1519.9435
3.0476
63
A
1525.6415
3.0781
64
A
1534.1209
1.0511
65
A
1776.2938
167.2429
66
A
3009.0661
27.6889
67
A
3012.6324
15.1064
68
A
3016.0556
28.1055
69
A
3022.1034
77.9164
70
A
3028.8438
11.2385
71
A
3034.0583
22.6290
72
A
3044.4563
4.3320
73
A
3050.9670
16.0515
74
A
3075.4767
7.0699
75
A
3082.0784
10.0136
76
A
3083.2110
34.1744
77
A
3095.6462
34.0705
78
A
3097.3590
29.9958
79
A
3107.0320
28.4244
80
A
3116.6147
7.6091
81
A
3135.3346
10.6081
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman