WebMO Job Summary
402042: C4H8O2 342 EtOAc, 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
Stoichiometry
C
4
H
8
O
2
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-307.811504431 Hartree
ZPE
0.117479 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-307.686579 Hartree
Enthalpy
-307.685635 Hartree
Free Energy
-307.726125 Hartree
C
v
24.436 cal/mol-K
Entropy
85.219 cal/mol-K
Dipole Moment
2.1002 Debye
Server
batch (413212)
CPU time
804.1 sec
Geometry Sequence Energies
Step
Energy
0
-307.811501351
1
-307.811504431
2
-307.811504431
3
-307.811504431
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
8.45761
0.28211550272
b
2.07858
0.06933396570
c
1.72201
0.05744007076
Partial Charges
Atom
Symbol
Charge
1
C
-0.506240
2
C
0.636918
3
O
-0.396798
4
C
0.124437
5
C
-0.461778
6
H
0.126516
7
H
0.123694
8
H
0.123694
9
H
0.128094
10
H
0.128094
11
O
-0.454385
12
H
0.146950
13
H
0.140402
14
H
0.140402
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
55.5763
0.5034
2
A"
66.7870
0.2560
3
A"
151.3836
4.9509
4
A'
193.6838
5.8521
5
A"
259.9383
0.9914
6
A'
367.8187
8.2081
7
A'
431.5316
1.0239
8
A"
611.4575
4.8448
9
A'
635.8259
4.6912
10
A"
813.6014
0.6789
11
A'
857.3873
9.9117
12
A'
943.6237
9.3043
13
A'
1012.0856
3.9035
14
A'
1062.6258
132.8506
15
A"
1069.5342
5.7862
16
A'
1136.1127
11.2565
17
A"
1178.2924
3.7313
18
A'
1260.2079
413.2229
19
A"
1297.2295
0.9463
20
A'
1392.5871
15.7368
21
A'
1406.3180
33.7782
22
A'
1427.5501
4.7938
23
A'
1472.4991
16.1724
24
A"
1478.5771
8.6232
25
A"
1487.7216
7.1909
26
A'
1498.7068
3.0778
27
A'
1518.0234
7.1333
28
A'
1783.6457
284.9430
29
A'
3036.2788
16.9673
30
A'
3049.3834
1.3936
31
A'
3052.8454
15.3616
32
A"
3085.1380
1.3069
33
A'
3100.5547
24.4984
34
A"
3106.1700
4.7842
35
A"
3112.3428
38.3208
36
A'
3154.4937
6.5215
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU WANT TO LEARN FROM THE THEORETICAL PHYSICISTS ABOUT THE METHODS WHICH THEY USE, I ADVISE YOU TO FOLLOW THIS PRINCIPLE VERY STRICTLY: DON'T LISTEN TO THEIR WORDS; PAY ATTENTION, INSTEAD, TO THEIR ACTIONS. -- A.EINSTEIN, 1934