WebMO Job Summary
225152: C9H10O2 benzyl acetate (acetonitrile), 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 SCRF=(PCM,Solvent=Acetonitrile)
Method
B3LYP
Stoichiometry
C
9
H
10
O
2
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-499.604084464 Hartree
ZPE
0.170079 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-499.423520 Hartree
Enthalpy
-499.422575 Hartree
Free Energy
-499.472785 Hartree
C
v
37.676 cal/mol-K
Entropy
105.675 cal/mol-K
Dipole Moment
2.8798 Debye
Server
class (226156)
CPU time
14459.7 sec
Geometry Sequence Energies
Step
Energy (au)
0
-499.584363009
1
-499.603236471
2
-499.603678613
3
-499.603420635
4
-499.603817036
5
-499.603897146
6
-499.603987397
7
-499.603994997
8
-499.604013998
9
-499.604077179
10
-499.604080943
11
-499.604081389
12
-499.604082734
13
-499.604083218
14
-499.604083641
15
-499.604083806
16
-499.604083888
17
-499.604083942
18
-499.604084003
19
-499.604084084
20
-499.604084188
21
-499.604084320
22
-499.604084425
23
-499.604084464
24
-499.604084464
25
-499.604084464
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.09531
0.10324842795
b
0.49814
0.01661616184
c
0.48886
0.01630661436
Partial Charges
Atom
Symbol
Charge
1
C
-0.623783
2
C
0.878839
3
C
-0.305630
4
C
-0.110574
5
C
-0.075356
6
C
-0.110629
7
C
-0.305865
8
H
0.108859
9
H
0.108119
10
H
0.107342
11
H
0.108120
12
H
0.108862
13
O
-0.323411
14
C
0.739343
15
O
-0.525082
16
C
-0.557989
17
H
0.156702
18
H
0.150312
19
H
0.156686
20
H
0.157574
21
H
0.157561
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
25.9028
1.0208
2
A
34.5654
2.9370
3
A
46.0860
0.5685
4
A
80.0281
0.7366
5
A
161.2710
7.1136
6
A
209.5245
11.6848
7
A
264.7948
2.6642
8
A
339.8338
2.0848
9
A
415.7106
0.0000
10
A
416.3584
0.8297
11
A
518.1041
26.3912
12
A
584.5174
16.2905
13
A
614.1440
8.1882
14
A
636.3905
0.1454
15
A
642.8141
1.9620
16
A
710.2214
74.8562
17
A
766.8148
70.1728
18
A
828.4955
6.7073
19
A
858.1985
0.0322
20
A
912.3358
24.9126
21
A
956.1513
6.9256
22
A
968.4912
100.1159
23
A
979.1461
3.7708
24
A
988.2610
0.0355
25
A
1009.6163
0.8275
26
A
1019.9824
5.7904
27
A
1035.0642
192.4227
28
A
1048.2848
1.9718
29
A
1068.2600
14.1940
30
A
1107.9396
7.0850
31
A
1179.2068
0.0156
32
A
1200.5011
1.1382
33
A
1236.0855
41.0031
34
A
1243.4193
2.5879
35
A
1246.1165
689.2303
36
A
1332.1216
1.4513
37
A
1367.6113
0.1855
38
A
1389.8371
36.5257
39
A
1407.3981
30.2239
40
A
1459.9312
31.4813
41
A
1466.2506
12.4479
42
A
1487.6000
8.6770
43
A
1499.3846
8.0272
44
A
1532.9097
7.1597
45
A
1621.3550
0.6202
46
A
1641.8555
0.1378
47
A
1734.4451
583.2716
48
A
3051.3903
1.5222
49
A
3067.6698
24.7147
50
A
3110.0586
4.6428
51
A
3116.2746
20.1336
52
A
3153.7967
11.4835
53
A
3160.6281
6.3460
54
A
3162.5392
4.8307
55
A
3171.1629
12.6771
56
A
3179.8409
41.3846
57
A
3189.3134
16.5635
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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