WebMO Job Summary
134267: C3H8O3 gycerol, Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
3
H
8
O
3
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-344.772548809 Hartree
ZPE
0.120557 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-344.645448 Hartree
Enthalpy
-344.644504 Hartree
Free Energy
-344.681959 Hartree
C
v
23.807 cal/mol-K
Entropy
78.831 cal/mol-K
Dipole Moment
1.2663 Debye
Server
class (135218)
CPU time
421.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-344.735804501
1
-344.759037840
2
-344.766967180
3
-344.769473571
4
-344.768980549
5
-344.772238485
6
-344.772218037
7
-344.772531493
8
-344.772538339
9
-344.772546665
10
-344.772548240
11
-344.772548809
12
-344.772548809
13
-344.772548809
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.37885
0.14606271383
b
3.17393
0.10587090887
c
2.61531
0.08723735138
Partial Charges
Atom
Symbol
Charge
1
C
-0.049186
2
C
0.101412
3
C
-0.069908
4
O
-0.638656
5
H
0.408981
6
H
0.159666
7
H
0.133388
8
O
-0.649597
9
H
0.405133
10
H
0.131543
11
O
-0.626305
12
H
0.400157
13
H
0.145513
14
H
0.147861
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
129.32 (134.7059)
16.5515
2
A
166.07 (172.9848)
11.2729
3
A
246.28 (256.5409)
7.3465
4
A
293.25 (305.4649)
16.2813
5
A
357.54 (372.4427)
17.2066
6
A
447.51 (466.1558)
191.0714
7
A
470.15 (489.7431)
57.9277
8
A
537.27 (559.6602)
92.2458
9
A
718.18 (748.0998)
42.6354
10
A
771.18 (803.3121)
16.4719
11
A
780.45 (812.9708)
37.6916
12
A
887.57 (924.5504)
5.7908
13
A
937.23 (976.2784)
11.9872
14
A
952.98 (992.6898)
33.9735
15
A
1022.88 (1065.5012)
87.5238
16
A
1055.96 (1099.9573)
7.7742
17
A
1072.30 (1116.9804)
93.0186
18
A
1164.39 (1212.9093)
29.0470
19
A
1181.31 (1230.5291)
22.1234
20
A
1235.52 (1286.9980)
15.8197
21
A
1321.13 (1376.1808)
2.7030
22
A
1335.03 (1390.6546)
6.2565
23
A
1350.26 (1406.5242)
12.0741
24
A
1374.47 (1431.7405)
34.0354
25
A
1395.93 (1454.0961)
74.6665
26
A
1421.64 (1480.8736)
77.4587
27
A
1462.01 (1522.9283)
3.3119
28
A
1476.08 (1537.5794)
2.5815
29
A
2900.10 (3020.9385)
41.6552
30
A
2911.78 (3033.1067)
25.7700
31
A
2927.92 (3049.9137)
77.6871
32
A
2982.68 (3106.9598)
31.2429
33
A
2986.01 (3110.4295)
40.3330
34
A
3476.19 (3621.0337)
79.3571
35
A
3497.90 (3643.6471)
91.2265
36
A
3555.13 (3703.2582)
25.4398
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IN NATURE THERE ARE NEITHER REWARDS OR PUNISHMENTS -- THERE ARE CONSEQUENCES. -- ROBERT GREEN INGERSOLL