WebMO Job Summary
200968: Chiral 1A H Bond, 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
10
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-422.233304253 Hartree
ZPE
0.152361 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-422.071804 Hartree
Enthalpy
-422.070860 Hartree
Free Energy
-422.114535 Hartree
C
v
33.434 cal/mol-K
Entropy
91.923 cal/mol-K
Dipole Moment
3.8887 Debye
Server
batch (203357)
CPU time
1202.1 sec
Geometry Sequence Energies
Step
Energy
0
-422.201046138
1
-422.211281017
2
-422.212008628
3
-422.216866935
4
-422.220631273
5
-422.224958721
6
-422.229004186
7
-422.232359097
8
-422.232882883
9
-422.233066257
10
-422.233235327
11
-422.233294948
12
-422.233302827
13
-422.233304253
14
-422.233304253
15
-422.233304253
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
2.29404
0.07652093769
b
1.83111
0.06107925504
c
1.59961
0.05335724623
Partial Charges
Atom
Symbol
Charge
1
C
0.202332
2
C
-0.445420
3
H
0.162041
4
H
0.160558
5
H
0.174708
6
C
-0.277842
7
C
-0.482246
8
H
0.166180
9
H
0.128427
10
H
0.180518
11
H
0.177342
12
H
0.146278
13
C
0.591330
14
O
-0.580653
15
H
0.424972
16
O
-0.467956
17
O
-0.668001
18
H
0.407432
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
62.8878
4.2619
2
A
97.8280
1.6248
3
A
189.4176
4.9944
4
A
237.4633
0.5744
5
A
251.9017
2.7860
6
A
259.7691
1.3036
7
A
301.7391
6.9473
8
A
359.8597
101.9350
9
A
368.8627
3.8476
10
A
390.1548
1.1882
11
A
482.5607
6.0022
12
A
538.0845
1.9370
13
A
571.6059
2.9270
14
A
741.5594
15.5397
15
A
753.7684
8.6673
16
A
788.9555
5.6804
17
A
817.6407
67.9826
18
A
889.3020
6.4282
19
A
940.0418
18.0028
20
A
1020.0010
14.7055
21
A
1037.2405
41.0606
22
A
1070.9455
2.7140
23
A
1113.5425
26.3827
24
A
1182.4108
22.7595
25
A
1219.5288
31.9689
26
A
1249.0055
9.8814
27
A
1321.5370
48.8040
28
A
1350.4701
33.5685
29
A
1397.2781
21.6001
30
A
1422.8314
281.6700
31
A
1433.8908
105.1771
32
A
1448.9738
24.9504
33
A
1500.3155
3.0428
34
A
1517.0931
10.8745
35
A
1525.2613
3.7424
36
A
1527.9587
7.0347
37
A
1543.4921
13.2086
38
A
1868.2838
206.1513
39
A
3030.7061
30.0868
40
A
3057.9892
13.9895
41
A
3065.8539
18.7786
42
A
3099.6800
15.0822
43
A
3123.1144
14.7443
44
A
3135.5328
2.0414
45
A
3136.5304
36.1590
46
A
3154.3902
11.9412
47
A
3546.2249
127.7106
48
A
3735.2051
26.3251
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
VIRTUE IS LEARNED AT YOUR MOTHER'S KNEE, VICES ARE PICKED UP AT SOME OTHER JOINT.