WebMO Job Summary
261989: C10H10O4 SN2 product Cs (H2O) isomer 1, 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=Water)
Method
B3LYP
Stoichiometry
C
10
H
10
O
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-688.199085988 Hartree
ZPE
0.184129 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-688.001554 Hartree
Enthalpy
-688.000610 Hartree
Free Energy
-688.057001 Hartree
C
v
47.782 cal/mol-K
Entropy
118.685 cal/mol-K
Dipole Moment
5.7175 Debye
Server
class (262934)
CPU time
9654.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-688.198725220
1
-688.199026815
2
-688.199083221
3
-688.199085988
4
-688.199085988
5
-688.199085988
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.92132
0.09744474626
b
0.23224
0.00774669255
c
0.21573
0.00719597823
Partial Charges
Atom
Symbol
Charge
1
O
-0.523976
2
C
0.849943
3
C
-0.417668
4
O
-0.429034
5
C
0.394258
6
C
0.051055
7
C
-0.655443
8
C
0.659434
9
C
-0.232209
10
C
-0.281231
11
H
0.127661
12
H
0.124449
13
C
0.216094
14
O
-0.498165
15
H
0.106823
16
H
0.121026
17
H
0.117618
18
O
-0.424418
19
C
-0.117659
20
H
0.152184
21
H
0.153197
22
H
0.153197
23
H
0.176432
24
H
0.176432
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
30.6566
0.6706
2
A"
31.5360
4.8809
3
A'
71.1186
4.4489
4
A"
91.1952
1.5923
5
A"
118.7192
16.2152
6
A"
132.1499
1.7024
7
A"
164.6579
15.2050
8
A'
173.4750
7.7343
9
A"
198.4198
6.4023
10
A'
240.0900
9.5266
11
A'
260.0193
4.7520
12
A"
325.8966
10.0583
13
A'
341.2954
27.6882
14
A"
429.5669
1.4281
15
A'
452.4256
0.8762
16
A'
511.4853
5.4541
17
A"
519.6992
26.4797
18
A"
611.9669
12.1843
19
A'
618.6882
44.4271
20
A'
648.6925
3.0537
21
A'
713.9461
54.8266
22
A"
734.5951
0.6036
23
A'
811.8631
22.1825
24
A"
824.0593
4.1762
25
A"
846.9881
98.4089
26
A'
862.2413
72.9367
27
A'
924.6980
7.7689
28
A"
970.5570
0.0474
29
A"
985.4355
0.0395
30
A'
987.0018
12.9588
31
A'
1022.3760
0.0930
32
A"
1037.1187
0.0699
33
A"
1037.8087
2.5534
34
A'
1088.9288
195.9119
35
A'
1139.1423
32.6946
36
A"
1168.3537
1.2660
37
A'
1174.3121
635.0176
38
A'
1204.1494
59.6859
39
A'
1226.1581
764.8861
40
A'
1238.6531
129.3949
41
A"
1270.1472
4.5823
42
A'
1283.2666
351.5771
43
A'
1334.2041
69.5208
44
A'
1338.6427
131.6963
45
A'
1421.3173
7.3518
46
A'
1426.7405
15.6523
47
A'
1459.6398
9.0419
48
A'
1470.7218
61.9217
49
A'
1476.0532
52.0091
50
A"
1476.8261
15.0913
51
A'
1484.8055
16.5806
52
A'
1540.5720
83.8791
53
A'
1602.3698
49.5288
54
A'
1625.3673
764.6096
55
A'
1708.4513
506.1631
56
A'
1771.1706
480.4839
57
A'
2922.6376
163.5188
58
A'
3029.9127
44.9041
59
A'
3061.2427
31.4582
60
A"
3073.3979
8.3780
61
A"
3138.7338
20.3714
62
A'
3168.9901
12.9198
63
A'
3170.1501
8.0137
64
A'
3188.0394
2.5729
65
A'
3195.8073
5.7458
66
A'
3214.0899
7.0438
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.