WebMO Job Summary
122495: C4H8O2 ethyl acetate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-307.811493594 Hartree
ZPE
0.117416 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-307.686602 Hartree
Enthalpy
-307.685658 Hartree
Free Energy
-307.726400 Hartree
C
v
24.447 cal/mol-K
Entropy
85.747 cal/mol-K
Dipole Moment
2.0979 Debye
Server
class (123279)
CPU time
698.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-307.781240747
1
-307.808629748
2
-307.811335838
3
-307.811483549
4
-307.811493594
5
-307.811493594
6
-307.811493594
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.45737
0.28210749718
b
2.07823
0.06932229096
c
1.72178
0.05743239878
Partial Charges
Atom
Symbol
Charge
1
C
-0.506259
2
C
0.636837
3
O
-0.396692
4
C
0.124233
5
C
-0.461632
6
H
0.126477
7
H
0.123687
8
H
0.123687
9
H
0.128100
10
H
0.128100
11
O
-0.454332
12
H
0.147033
13
H
0.140381
14
H
0.140381
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
43.6840
0.3165
2
A"
65.0153
0.3484
3
A"
151.8982
5.0588
4
A'
193.1431
5.8117
5
A"
260.5448
0.9649
6
A'
367.8162
8.2025
7
A'
431.0024
1.0275
8
A"
611.4497
4.8482
9
A'
635.5045
4.7235
10
A"
813.0932
0.6928
11
A'
857.0680
9.8938
12
A'
942.9835
9.1294
13
A'
1011.3084
4.1023
14
A'
1062.5898
131.8380
15
A"
1069.4684
5.7824
16
A'
1135.8394
11.4653
17
A"
1178.4371
3.7150
18
A'
1259.6761
414.4861
19
A"
1296.4207
0.9527
20
A'
1392.2073
15.0110
21
A'
1405.5787
33.9565
22
A'
1426.0200
4.8157
23
A'
1472.3022
16.2001
24
A"
1478.6777
8.6268
25
A"
1487.2008
7.1628
26
A'
1498.6416
3.1107
27
A'
1518.2371
7.1386
28
A'
1783.0745
284.6827
29
A'
3035.8239
16.9407
30
A'
3049.0360
0.9566
31
A'
3051.4882
15.9943
32
A"
3083.8972
1.4510
33
A'
3100.5984
24.3569
34
A"
3106.3958
4.6763
35
A"
3111.4135
38.3109
36
A'
3152.2139
6.5574
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.