WebMO Job Summary
373237: C7H12O3 ethyl levulinate C1 (85 °C), Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ temperature=358
Method
B3LYP
Stoichiometry
C
7
H
12
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-499.82710185 Hartree
ZPE
0.183028 Hartree
Conditions
358.000K, 1.00000 atm
Internal Energy
-499.627658 Hartree
Enthalpy
-499.626524 Hartree
Free Energy
-499.696445 Hartree
C
v
47.394 cal/mol-K
Entropy
122.558 cal/mol-K
Dipole Moment
1.7053 Debye
Server
class (374631)
CPU time
4250.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-499.827101850
1
-499.827101850
2
-499.827101850
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.14493
0.13825998251
b
0.46221
0.01541766604
c
0.42507
0.01417880899
Partial Charges
Atom
Symbol
Charge
1
C
-0.549211
2
C
0.473490
3
C
-0.179332
4
C
-0.227447
5
C
0.482241
6
O
-0.417567
7
C
0.169989
8
C
-0.485748
9
H
0.127803
10
H
0.124571
11
H
0.125068
12
H
0.128486
13
H
0.128085
14
O
-0.459829
15
H
0.139032
16
H
0.157928
17
H
0.153684
18
H
0.126670
19
O
-0.438498
20
H
0.146131
21
H
0.141831
22
H
0.132624
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
15.1703
6.9308
2
A
40.4358
0.7897
3
A
65.8662
0.4541
4
A
72.2246
0.9177
5
A
88.2707
2.7638
6
A
103.4348
0.4554
7
A
147.2150
5.6720
8
A
196.1288
12.0123
9
A
242.1587
0.0608
10
A
260.0229
0.9133
11
A
327.6356
6.3456
12
A
384.0984
3.3518
13
A
469.6086
1.6830
14
A
487.6289
10.9153
15
A
575.5944
15.3064
16
A
599.6539
3.9555
17
A
703.2762
1.4368
18
A
762.9288
6.2853
19
A
813.3577
0.5363
20
A
835.9550
6.4707
21
A
883.9179
8.5083
22
A
931.3478
16.2054
23
A
935.2694
6.1257
24
A
974.7256
5.0271
25
A
1037.3621
39.6889
26
A
1081.7926
0.9391
27
A
1093.6121
19.0879
28
A
1136.0640
9.0811
29
A
1173.5587
254.5745
30
A
1178.0494
5.1401
31
A
1188.3177
22.2380
32
A
1209.4661
185.5495
33
A
1296.2094
26.5825
34
A
1297.4219
61.8887
35
A
1339.2160
156.0619
36
A
1387.2229
49.9068
37
A
1394.5131
10.3346
38
A
1409.0441
13.6346
39
A
1427.4576
1.9880
40
A
1457.1311
1.7674
41
A
1465.1336
26.6146
42
A
1467.9142
26.6420
43
A
1478.4128
11.2078
44
A
1487.3839
7.2936
45
A
1498.6220
3.1509
46
A
1517.8953
6.9615
47
A
1769.6823
375.9854
48
A
1775.1828
25.0328
49
A
3025.1079
1.7640
50
A
3032.4419
12.2833
51
A
3036.1390
17.0281
52
A
3050.2178
6.9381
53
A
3051.8882
12.5287
54
A
3054.9883
10.4747
55
A
3083.0568
6.1817
56
A
3084.8964
1.5169
57
A
3089.2158
8.2519
58
A
3100.4105
24.1576
59
A
3112.3711
36.1507
60
A
3136.6302
9.2616
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS WELL TO REMEMBER THAT MAN IS A PART OF NATURE AND THAT HIS WORKS, WHATEVER THEY MAY BE, ARE NO MORE "UNNATURAL" THAN THE FLIGHT OF AN EAGLE OR THE PASSAGE OF A TORNADO. -- CHARLES MCCARRY IN "THE GREAT SOUTHWEST"