WebMO Job Summary
324305: Propyl acetate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
5
H
10
O
2
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-347.021071501 Hartree
ZPE
0.147315 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-346.864879 Hartree
Enthalpy
-346.863935 Hartree
Free Energy
-346.909058 Hartree
C
v
29.147 cal/mol-K
Entropy
94.969 cal/mol-K
Dipole Moment
2.0342 Debye
Server
batch (332059)
CPU time
285.9 sec
Geometry Sequence Energies
Step
Energy
0
-346.991006832
1
-347.018153581
2
-347.020907005
3
-347.021060221
4
-347.021070999
5
-347.021071501
6
-347.021071501
7
-347.021071501
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
7.73534
0.25802316882
b
1.15371
0.03848362323
c
1.02966
0.03434576063
Partial Charges
Atom
Symbol
Charge
1
C
-0.523309
2
C
0.601491
3
O
-0.457616
4
C
-0.025736
5
C
-0.272270
6
C
-0.453161
7
H
0.152945
8
H
0.149076
9
H
0.149076
10
H
0.148557
11
H
0.148557
12
H
0.154651
13
H
0.154651
14
O
-0.469154
15
H
0.181706
16
H
0.180268
17
H
0.180268
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
21.3563
0.7243
2
A"
54.6654
0.0534
3
A"
81.8460
0.6134
4
A'
134.0376
2.4381
5
A"
196.3358
4.3293
6
A"
238.2817
0.0068
7
A'
309.8556
2.8706
8
A'
337.6347
9.4202
9
A'
478.4577
1.1187
10
A"
602.6468
5.3665
11
A'
642.5286
6.9745
12
A"
768.9253
1.6644
13
A"
901.9640
1.6840
14
A'
903.5235
1.5485
15
A'
928.4150
18.4873
16
A'
997.5939
1.9863
17
A'
1053.3135
2.4950
18
A"
1075.9762
7.5060
19
A'
1076.6370
120.3449
20
A'
1158.2489
2.2718
21
A"
1198.1510
1.2352
22
A"
1282.1084
0.5025
23
A'
1285.8181
441.2668
24
A"
1329.3710
0.0364
25
A'
1350.2080
1.8498
26
A'
1418.7742
40.9769
27
A'
1441.3758
13.2837
28
A'
1444.7962
2.1592
29
A'
1500.5654
12.5514
30
A"
1504.6964
7.8341
31
A'
1522.7532
0.8752
32
A"
1530.9212
6.4986
33
A'
1534.3795
0.1816
34
A'
1547.7843
7.0188
35
A'
1831.0814
228.9938
36
A'
3047.5724
16.8775
37
A'
3051.5008
12.0484
38
A'
3064.6164
37.4069
39
A'
3071.0522
4.4566
40
A"
3080.5800
0.4432
41
A"
3105.0106
0.0208
42
A"
3119.7770
83.0353
43
A'
3123.2618
33.0969
44
A"
3132.8039
7.5067
45
A'
3182.6540
8.4645
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922.