WebMO Job Summary
135303: C4H6O4 succinic acid C2h, 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 Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
6
O
4
Symmetry
C2H
Basis
6-311+G(2d,p)
RB3LYP Energy
-457.131932295 Hartree
ZPE
0.105356 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-457.018155 Hartree
Enthalpy
-457.017211 Hartree
Free Energy
-457.062588 Hartree
C
v
28.411 cal/mol-K
Entropy
95.504 cal/mol-K
Dipole Moment
0.0000 Debye
Server
class (136412)
CPU time
817.1 sec
Geometry Sequence Energies
Step
Energy (au)
0
-457.056539438
1
-457.108192147
2
-457.131145373
3
-457.131858311
4
-457.131929565
5
-457.131932295
6
-457.131932295
7
-457.131932295
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.55951
0.18544529229
b
0.92143
0.03073559642
c
0.79799
0.02661808123
Partial Charges
Atom
Symbol
Charge
1
C
-0.181633
2
C
-0.181633
3
C
0.458673
4
O
-0.408021
5
H
0.299606
6
O
-0.471278
7
H
0.151327
8
H
0.151327
9
C
0.458673
10
O
-0.408021
11
H
0.299606
12
O
-0.471278
13
H
0.151327
14
H
0.151327
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
AU
4.4705
3.7955
2
AU
67.9449
0.1928
3
BG
78.4471
0.0000
4
BU
128.1666
5.2685
5
AG
248.3056
0.0000
6
AG
359.3169
0.0000
7
AU
514.8452
53.3521
8
BG
517.4408
0.0000
9
BU
530.3066
52.4377
10
BU
597.5426
64.1875
11
AU
643.0262
170.7925
12
AG
653.6868
0.0000
13
BG
654.6045
0.0000
14
AU
810.9106
31.9449
15
BU
865.8752
4.1661
16
AG
914.6935
0.0000
17
BG
1047.1706
0.0000
18
AG
1077.6579
0.0000
19
BU
1130.9475
570.4518
20
AG
1164.4635
0.0000
21
AU
1190.2260
1.5535
22
BU
1278.1068
34.9497
23
BG
1311.6613
0.0000
24
AG
1319.3459
0.0000
25
BU
1383.2094
177.0484
26
AG
1430.4076
0.0000
27
AG
1463.1314
0.0000
28
BU
1465.1977
46.2495
29
BU
1800.0599
604.5636
30
AG
1805.0742
0.0000
31
AG
3053.7693
0.0000
32
BU
3061.9499
9.7373
33
BG
3075.9231
0.0000
34
AU
3095.0126
3.4941
35
BU
3751.3683
144.9722
36
AG
3751.5554
0.0000
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
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