WebMO Job Summary
199534: C5H11Cl Conformation A, 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
Method
B3LYP
Stoichiometry
C
5
H
11
Cl
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-657.463556145 Hartree
ZPE
0.150213 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-657.305404 Hartree
Enthalpy
-657.304460 Hartree
Free Energy
-657.344960 Hartree
C
v
29.025 cal/mol-K
Entropy
85.241 cal/mol-K
Dipole Moment
2.4199 Debye
Server
class (200592)
CPU time
2442.5 sec
Geometry Sequence Energies
Step
Energy (au)
0
-657.463436364
1
-657.463552942
2
-657.463554910
3
-657.463556145
4
-657.463556145
5
-657.463556145
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.99827
0.10001152197
b
2.35795
0.07865274583
c
1.89420
0.06318371091
Partial Charges
Atom
Symbol
Charge
1
C
-0.566611
2
C
-0.180636
3
C
1.023587
4
C
-0.629906
5
H
0.129028
6
H
0.132577
7
H
0.136131
8
H
0.119725
9
H
0.113137
10
H
0.144489
11
H
0.108550
12
H
0.108620
13
C
-0.636147
14
H
0.131415
15
H
0.127714
16
H
0.130622
17
Cl
-0.392295
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
108.0447
0.2902
2
A
204.0177
0.7423
3
A
235.4952
0.1353
4
A
254.7741
0.0487
5
A
285.5550
0.0255
6
A
297.9613
0.7126
7
A
326.4314
0.6733
8
A
364.6797
5.7795
9
A
396.9661
0.4178
10
A
488.1636
0.6461
11
A
540.7552
30.6491
12
A
768.0666
6.2932
13
A
797.0729
14.5323
14
A
919.5497
4.4432
15
A
943.6163
0.1763
16
A
1012.5695
1.0185
17
A
1015.7764
3.4781
18
A
1075.3594
1.3325
19
A
1078.6147
3.8801
20
A
1169.7170
43.7596
21
A
1213.0810
8.5004
22
A
1249.8978
5.7997
23
A
1320.5156
6.7355
24
A
1379.0666
0.7717
25
A
1406.7135
10.7970
26
A
1416.4462
7.4503
27
A
1425.4100
6.4674
28
A
1471.8494
0.0716
29
A
1484.0066
1.6031
30
A
1488.5263
4.1338
31
A
1495.8468
6.0207
32
A
1501.9606
11.0667
33
A
1508.3072
10.0165
34
A
1514.7485
1.0535
35
A
3004.5375
17.9713
36
A
3023.6456
10.2405
37
A
3030.3267
37.5773
38
A
3036.5595
22.9919
39
A
3055.6921
8.1504
40
A
3090.5147
5.6063
41
A
3092.1909
30.9341
42
A
3096.5501
24.7419
43
A
3106.2577
22.5022
44
A
3115.2755
19.4289
45
A
3124.5898
15.5877
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball