WebMO Job Summary
135318: C4H4O4 maleic acid Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
Expand all
Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method
B3LYP
Stoichiometry
C
4
H
4
O
4
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-455.893555077 Hartree
ZPE
0.083155 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.803152 Hartree
Enthalpy
-455.802208 Hartree
Free Energy
-455.843058 Hartree
C
v
25.381 cal/mol-K
Entropy
85.976 cal/mol-K
Dipole Moment
5.8515 Debye
Server
class (136427)
CPU time
817.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-455.893555077
1
-455.893555077
2
-455.893555077
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.39899
0.18009092143
b
1.23607
0.04123085712
c
1.00580
0.03354987670
Partial Charges
Atom
Symbol
Charge
1
C
-0.037932
2
C
0.046837
3
C
0.369435
4
O
-0.486214
5
H
0.411926
6
O
-0.436507
7
H
0.130530
8
C
0.496258
9
O
-0.382083
10
H
0.312968
11
O
-0.546705
12
H
0.121486
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
44.4601
3.7429
2
A"
86.8555
0.8779
3
A'
246.4207
6.4172
4
A"
287.8283
8.9376
5
A'
293.0967
7.5231
6
A'
391.1064
0.8932
7
A"
564.1852
27.2194
8
A'
592.5572
33.4657
9
A'
609.0747
34.7225
10
A"
653.9739
87.1335
11
A'
777.5936
9.9902
12
A"
795.2057
4.4436
13
A'
835.0625
0.9818
14
A"
854.7727
117.2610
15
A"
881.5433
22.8737
16
A'
946.8191
18.4014
17
A"
1046.0701
0.0275
18
A'
1178.7503
421.1698
19
A'
1228.8879
47.9608
20
A'
1317.7313
10.3766
21
A'
1341.6515
39.7700
22
A'
1445.7914
81.0745
23
A'
1457.6506
194.6988
24
A'
1675.2147
96.8806
25
A'
1734.5849
347.2269
26
A'
1784.5713
272.0234
27
A'
3172.5623
0.0209
28
A'
3188.2978
0.4611
29
A'
3323.2512
696.4053
30
A'
3745.1870
121.7450
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU