WebMO Job Summary
199469: C5H11Cl, 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
Method
B3LYP
Stoichiometry
C
5
H
11
Cl
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-657.37150087 Hartree
ZPE
0.151956 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-657.211679 Hartree
Enthalpy
-657.210734 Hartree
Free Energy
-657.251093 Hartree
C
v
28.737 cal/mol-K
Entropy
84.942 cal/mol-K
Dipole Moment
2.3973 Debye
Server
class (200532)
CPU time
539.2 sec
Geometry Sequence Energies
Step
Energy (au)
0
-657.367678511
1
-657.371190509
2
-657.371436578
3
-657.371487686
4
-657.371499528
5
-657.371500709
6
-657.371500870
7
-657.371500870
8
-657.371500870
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.98851
0.09968596341
b
2.34927
0.07836321219
c
1.88830
0.06298690810
Partial Charges
Atom
Symbol
Charge
1
C
-0.428552
2
C
-0.036489
3
C
-0.237519
4
C
-0.453360
5
H
0.146651
6
H
0.145707
7
H
0.172487
8
H
0.153083
9
H
0.139703
10
C
-0.432643
11
H
0.170125
12
H
0.148598
13
H
0.163557
14
Cl
-0.128015
15
H
0.148620
16
H
0.163861
17
H
0.164187
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
105.08 (109.4626)
0.3008
2
A
200.78 (209.1464)
0.8943
3
A
230.13 (239.7198)
0.1267
4
A
250.76 (261.2109)
0.1043
5
A
281.12 (292.8301)
0.0557
6
A
288.09 (300.0984)
0.8874
7
A
315.75 (328.9088)
0.8603
8
A
352.87 (367.5765)
5.4129
9
A
382.31 (398.2398)
0.6238
10
A
470.25 (489.8456)
0.6301
11
A
524.74 (546.6052)
32.0965
12
A
745.32 (776.3752)
5.8526
13
A
772.75 (804.9493)
16.3280
14
A
893.64 (930.8709)
4.5500
15
A
915.02 (953.1477)
0.2250
16
A
983.10 (1024.0664)
0.9390
17
A
983.83 (1024.8263)
4.2071
18
A
1044.76 (1088.2870)
2.0203
19
A
1047.56 (1091.2038)
3.8318
20
A
1136.98 (1184.3549)
42.1177
21
A
1178.34 (1227.4425)
10.2539
22
A
1214.99 (1265.6104)
7.8761
23
A
1280.97 (1334.3453)
6.0868
24
A
1340.35 (1396.1936)
0.4562
25
A
1373.93 (1431.1774)
7.5999
26
A
1384.73 (1442.4234)
5.1412
27
A
1391.56 (1449.5382)
5.1445
28
A
1439.95 (1499.9476)
0.0799
29
A
1451.51 (1511.9944)
0.3950
30
A
1455.93 (1516.5909)
3.5339
31
A
1463.29 (1524.2572)
3.2991
32
A
1469.37 (1530.5940)
9.1157
33
A
1475.65 (1537.1396)
8.4314
34
A
1481.33 (1543.0541)
0.8720
35
A
2904.53 (3025.5513)
19.3014
36
A
2925.55 (3047.4486)
9.9253
37
A
2931.90 (3054.0591)
33.9140
38
A
2937.10 (3059.4760)
20.4429
39
A
2957.36 (3080.5786)
10.6705
40
A
2994.50 (3119.2729)
6.2053
41
A
2996.23 (3121.0679)
35.6597
42
A
3000.24 (3125.2530)
27.7062
43
A
3012.39 (3137.9074)
22.6925
44
A
3018.90 (3144.6831)
21.0960
45
A
3027.66 (3153.8134)
17.6981
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
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