WebMO Job Summary
123272: C4H4O4 maleic acid C2, 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
Stoichiometry
C
4
H
4
O
4
Symmetry
C2
Basis
6-31G(d)
RB3LYP Energy
-455.718617903 Hartree
ZPE
0.082627 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.628261 Hartree
Enthalpy
-455.627317 Hartree
Free Energy
-455.669688 Hartree
C
v
26.437 cal/mol-K
Entropy
89.178 cal/mol-K
Dipole Moment
0.6444 Debye
Server
batch (125574)
CPU time
302.3 sec
Geometry Sequence Energies
Step
Energy
0
-455.718616979
1
-455.718617794
2
-455.718616421
3
-455.718617903
4
-455.718617903
5
-455.718617903
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.47469
0.14925959211
b
1.32149
0.04408016162
c
1.17423
0.03916809675
Partial Charges
Atom
Symbol
Charge
1
C
-0.140387
2
C
-0.140387
3
C
0.554677
4
O
-0.556682
5
H
0.413570
6
O
-0.453731
7
H
0.182552
8
C
0.554677
9
O
-0.556682
10
H
0.413570
11
O
-0.453731
12
H
0.182552
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
B
12.9589
5.7162
2
A
64.9987
1.6251
3
A
170.2312
0.0027
4
A
235.2850
1.5872
5
B
266.3006
3.7308
6
A
467.8814
0.7593
7
B
470.8626
34.3834
8
A
565.7847
70.5346
9
B
575.8154
50.3993
10
A
626.2691
14.3498
11
B
644.2224
125.9345
12
B
774.2697
8.8994
13
A
780.2891
4.3334
14
A
832.2205
7.0073
15
B
833.8790
84.8960
16
B
939.2997
41.6048
17
A
1011.0962
0.0042
18
A
1175.7533
235.9379
19
B
1202.5248
139.0699
20
A
1260.7157
69.2654
21
B
1365.0566
24.3932
22
A
1412.5004
91.7785
23
B
1432.3398
25.6149
24
A
1705.8360
19.9049
25
B
1829.7118
618.7379
26
A
1835.4311
11.0380
27
B
3196.6898
0.5225
28
A
3213.0071
1.5656
29
B
3683.5737
37.1324
30
A
3684.3707
80.8288
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
PERICLES, SOPHOCLES, PELOPONESIAN WAR, FRENCH VERBS, LATIN VERBS H2SO4.