WebMO Job Summary
385058: C11H12O3 nucleophilic acyl substitution product C1 conformer 4, 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
Method
B3LYP
Stoichiometry
C
11
H
12
O
3
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-652.287687705 Hartree
ZPE
0.206761 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-652.066994 Hartree
Enthalpy
-652.066049 Hartree
Free Energy
-652.123901 Hartree
C
v
50.465 cal/mol-K
Entropy
121.758 cal/mol-K
Dipole Moment
4.1970 Debye
Server
class (386641)
CPU time
23874 sec
Geometry Sequence Energies
Step
Energy (au)
0
-652.284024020
1
-652.287356078
2
-652.287616756
3
-652.287441939
4
-652.287654178
5
-652.287655883
6
-652.287666544
7
-652.287677072
8
-652.287683864
9
-652.287687175
10
-652.287687554
11
-652.287687637
12
-652.287687684
13
-652.287687705
14
-652.287687705
15
-652.287687705
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
1.31315
0.04380196916
b
0.36113
0.01204600017
c
0.29523
0.00984781278
Partial Charges
Atom
Symbol
Charge
1
C
-0.506084
2
C
0.405771
3
C
1.030376
4
C
-0.897296
5
C
-0.118409
6
C
0.222135
7
C
-0.185579
8
C
0.006408
9
H
0.129185
10
H
0.093390
11
H
0.098836
12
O
-0.391779
13
C
0.301077
14
C
-0.047736
15
C
-0.481041
16
H
0.119596
17
H
0.130542
18
H
0.135047
19
H
0.130181
20
H
0.129587
21
O
-0.400595
22
H
0.113459
23
O
-0.459615
24
H
0.151140
25
H
0.150828
26
H
0.140572
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
24.2673
2.5132
2
A
42.2443
0.7082
3
A
45.2464
3.0228
4
A
62.5824
1.1630
5
A
78.2520
2.9398
6
A
154.0056
0.5231
7
A
158.8572
0.0360
8
A
186.9385
4.1064
9
A
207.1865
1.5209
10
A
234.0319
1.7961
11
A
274.8937
1.5082
12
A
330.3983
9.8521
13
A
365.5613
1.9053
14
A
383.3152
5.0813
15
A
434.5580
0.3455
16
A
484.5530
0.2317
17
A
503.9354
5.2336
18
A
573.2583
0.8055
19
A
587.1188
7.3067
20
A
609.1830
15.9080
21
A
628.5105
3.9054
22
A
685.7229
1.3789
23
A
699.5201
23.9766
24
A
721.9367
3.2113
25
A
810.9385
3.9584
26
A
814.7010
27.0211
27
A
868.6712
9.5892
28
A
905.3190
15.7706
29
A
914.1928
16.9448
30
A
944.5841
2.2255
31
A
959.5471
30.5122
32
A
999.9883
0.7126
33
A
1014.2119
15.3413
34
A
1021.9200
2.0191
35
A
1048.5323
0.8942
36
A
1091.7260
56.1396
37
A
1095.9528
20.8749
38
A
1107.2154
8.0958
39
A
1112.3265
1.6607
40
A
1151.6041
534.0092
41
A
1182.7923
13.0558
42
A
1200.8581
200.6834
43
A
1277.5211
224.1028
44
A
1286.4250
0.1800
45
A
1317.1757
20.6896
46
A
1347.4081
7.4544
47
A
1381.7737
45.8640
48
A
1388.8748
45.8700
49
A
1424.0705
4.8012
50
A
1459.8406
20.4983
51
A
1461.7309
19.5029
52
A
1471.3577
15.0882
53
A
1480.1785
11.2767
54
A
1495.2112
8.1774
55
A
1503.1701
12.6022
56
A
1518.3912
17.6467
57
A
1624.3248
55.0160
58
A
1636.9024
4.7597
59
A
1742.1447
214.1333
60
A
1807.2493
186.3607
61
A
3032.9197
2.4390
62
A
3035.6733
10.7367
63
A
3043.5582
24.4934
64
A
3060.2692
2.4283
65
A
3088.2285
5.5502
66
A
3106.1131
20.2781
67
A
3112.3893
19.1650
68
A
3140.8369
10.9817
69
A
3175.2870
6.6424
70
A
3193.1403
2.8206
71
A
3203.6534
4.4519
72
A
3220.6562
1.1994
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE