WebMO Job Summary
199535: C5H11Cl Conformation B, 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
-657.463556299 Hartree
ZPE
0.150218 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-657.305405 Hartree
Enthalpy
-657.304461 Hartree
Free Energy
-657.344943 Hartree
C
v
29.016 cal/mol-K
Entropy
85.201 cal/mol-K
Dipole Moment
2.4219 Debye
Server
class (200593)
CPU time
2508.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-657.463433907
1
-657.463552715
2
-657.463555309
3
-657.463556105
4
-657.463556299
5
-657.463556299
6
-657.463556299
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.99811
0.10000618495
b
2.35833
0.07866542126
c
1.89433
0.06318804725
Partial Charges
Atom
Symbol
Charge
1
C
-0.566599
2
C
-0.180670
3
C
1.023708
4
C
-0.636184
5
H
0.127732
6
H
0.131440
7
H
0.130644
8
H
0.119729
9
H
0.144534
10
H
0.113146
11
H
0.108637
12
H
0.108582
13
C
-0.629777
14
H
0.132592
15
H
0.129046
16
H
0.136155
17
Cl
-0.392714
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
108.9198
0.2948
2
A
204.6886
0.7468
3
A
236.1995
0.1279
4
A
255.5955
0.0519
5
A
286.4016
0.0269
6
A
298.0528
0.7117
7
A
326.5612
0.6779
8
A
364.6583
5.8345
9
A
397.0864
0.4198
10
A
488.2633
0.6623
11
A
540.3748
30.7497
12
A
768.2682
6.3404
13
A
797.2953
14.4748
14
A
919.8754
4.4368
15
A
943.9281
0.1768
16
A
1012.7519
1.0450
17
A
1015.9959
3.4444
18
A
1075.5722
1.3326
19
A
1078.7771
3.8795
20
A
1169.7677
43.7750
21
A
1213.3907
8.4752
22
A
1250.2299
5.8042
23
A
1320.6293
6.7250
24
A
1379.2682
0.7788
25
A
1406.8755
10.8253
26
A
1416.5563
7.4551
27
A
1425.5427
6.4860
28
A
1471.8992
0.0715
29
A
1484.0542
1.5933
30
A
1488.5688
4.1440
31
A
1495.9093
6.0171
32
A
1502.0140
11.0667
33
A
1508.3709
10.0204
34
A
1514.8139
1.0394
35
A
3003.7993
18.0213
36
A
3023.0749
10.1784
37
A
3029.7625
37.6472
38
A
3036.1020
23.0116
39
A
3055.3257
8.1264
40
A
3090.0393
5.5111
41
A
3091.7571
31.0326
42
A
3096.0657
24.7313
43
A
3105.7586
22.4524
44
A
3114.8923
19.3981
45
A
3124.2095
15.5768
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW.