WebMO Job Summary
152938: C5H9OCl ax C1, 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
9
ClO
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-731.374863741 Hartree
ZPE
0.138251 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-731.230107 Hartree
Enthalpy
-731.229163 Hartree
Free Energy
-731.267450 Hartree
C
v
24.753 cal/mol-K
Entropy
80.584 cal/mol-K
Dipole Moment
2.8951 Debye
Server
batch (155381)
CPU time
1167.3 sec
Geometry Sequence Energies
Step
Energy
0
-730.653899683
1
-730.982272872
2
-731.261068452
3
-731.250101171
4
-731.303477866
5
-731.340622091
6
-731.367255637
7
-731.372567813
8
-731.374212757
9
-731.374646554
10
-731.374826741
11
-731.374861336
12
-731.374863741
13
-731.374863741
14
-731.374863741
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
3.37784
0.11267261433
b
1.75729
0.05861688489
c
1.51130
0.05041154171
Partial Charges
Atom
Symbol
Charge
1
C
-0.273085
2
C
0.032784
3
O
-0.426760
4
C
-0.042239
5
C
-0.282258
6
C
-0.274861
7
H
0.145360
8
H
0.162534
9
H
0.144909
10
H
0.144606
11
H
0.161766
12
H
0.156457
13
Cl
-0.161653
14
H
0.193041
15
H
0.153297
16
H
0.166101
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
134.6378
2.6573
2
A
191.6436
2.9227
3
A
290.3443
6.7712
4
A
357.3870
1.9705
5
A
390.8591
5.3317
6
A
455.9772
8.3244
7
A
501.0446
22.5929
8
A
552.4192
74.9742
9
A
709.1584
50.9465
10
A
826.3308
20.2134
11
A
846.3272
4.9058
12
A
886.6270
18.8890
13
A
896.5811
19.9407
14
A
940.7878
2.5933
15
A
1025.4990
29.8252
16
A
1063.4494
13.7339
17
A
1072.5780
17.6278
18
A
1118.2527
14.6321
19
A
1162.5183
96.7424
20
A
1215.4270
3.2893
21
A
1233.8703
91.4696
22
A
1291.2622
15.8958
23
A
1300.5539
27.8008
24
A
1323.1887
5.1168
25
A
1376.4184
2.1634
26
A
1391.5759
6.9728
27
A
1404.4815
0.5345
28
A
1412.8213
2.1796
29
A
1441.4535
8.6378
30
A
1501.7999
2.3563
31
A
1511.0935
5.2857
32
A
1522.6659
5.7948
33
A
1536.5371
3.9638
34
A
3036.4782
16.0987
35
A
3044.4554
24.7893
36
A
3056.3309
18.7496
37
A
3059.7543
20.0874
38
A
3088.8070
32.9383
39
A
3102.7081
42.1737
40
A
3121.1506
16.1967
41
A
3132.6212
32.1629
42
A
3157.3802
18.2182
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE