WebMO Job Summary
262159: C5H10 1-pentene C1 (H2O,95C), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temperature=368.0
Method
B3LYP
Stoichiometry
C
5
H
10
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-196.6004087 Hartree
ZPE
0.136027 Hartree
Conditions
368.000K, 1.00000 atm
Internal Energy
-196.454994 Hartree
Enthalpy
-196.453828 Hartree
Free Energy
-196.503320 Hartree
C
v
27.687 cal/mol-K
Entropy
84.393 cal/mol-K
Dipole Moment
0.5980 Debye
Server
class (263104)
CPU time
1317.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-196.600401154
1
-196.600408700
2
-196.600408700
3
-196.600408700
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
18.45071
0.61544943869
b
2.10941
0.07036234381
c
2.07538
0.06922722519
Partial Charges
Atom
Symbol
Charge
1
C
-0.518959
2
C
-0.060224
3
C
-0.252914
4
C
0.134872
5
C
-0.381814
6
H
0.104731
7
H
0.100116
8
H
0.094095
9
H
0.115354
10
H
0.100707
11
H
0.104682
12
H
0.103722
13
H
0.118880
14
H
0.118572
15
H
0.118179
Vibrational Modes
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Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
94.0459
0.0706
2
A
100.6528
0.0785
3
A
230.1996
0.1490
4
A
245.8735
0.0341
5
A
383.0039
0.3577
6
A
435.9382
2.2673
7
A
642.9539
17.7138
8
A
750.0128
5.3692
9
A
877.2291
0.4141
10
A
887.9792
12.9500
11
A
940.7423
73.4976
12
A
949.4462
1.1773
13
A
1024.3108
10.2253
14
A
1032.6839
9.4718
15
A
1048.7454
13.0969
16
A
1111.7905
0.8432
17
A
1194.7095
0.5104
18
A
1266.7068
0.2250
19
A
1300.1832
3.0355
20
A
1320.2134
1.0092
21
A
1329.7923
0.2561
22
A
1376.5783
1.5748
23
A
1406.2753
2.0443
24
A
1451.7578
1.4124
25
A
1472.0248
5.8321
26
A
1484.2093
1.0735
27
A
1488.0830
9.7959
28
A
1501.8719
13.9186
29
A
1690.4580
31.2564
30
A
2990.9697
27.0262
31
A
3010.1978
56.4781
32
A
3015.7926
54.0661
33
A
3027.3242
13.0788
34
A
3046.3070
42.8841
35
A
3073.8211
103.6679
36
A
3079.1511
63.0263
37
A
3108.1258
44.8109
38
A
3119.2547
7.1186
39
A
3199.5094
26.1354
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB.