WebMO Job Summary
135307: C4H4O4 fumaric 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
-455.897579698 Hartree
ZPE
0.082461 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.807365 Hartree
Enthalpy
-455.806421 Hartree
Free Energy
-455.848468 Hartree
C
v
26.542 cal/mol-K
Entropy
88.495 cal/mol-K
Dipole Moment
2.8690 Debye
Server
class (136416)
CPU time
949.4 sec
Geometry Sequence Energies
Step
Energy (au)
0
-455.896413083
1
-455.897515109
2
-455.897574490
3
-455.897579698
4
-455.897579698
5
-455.897579698
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.72741
0.19104583345
b
0.96192
0.03208619745
c
0.82359
0.02747200532
Partial Charges
Atom
Symbol
Charge
1
C
-0.097992
2
C
0.070364
3
C
0.411316
4
O
-0.444528
5
H
0.313183
6
O
-0.456058
7
H
0.147888
8
C
0.491992
9
O
-0.405677
10
H
0.302600
11
O
-0.471979
12
H
0.138891
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
46.1300
0.0087
2
A'
132.0658
0.0855
3
A"
134.9084
0.1833
4
A"
146.1953
0.0590
5
A'
266.8300
2.0542
6
A'
386.3841
3.2376
7
A'
551.9944
18.7132
8
A"
552.3309
8.9716
9
A"
590.1910
187.8894
10
A'
592.8054
87.9819
11
A'
666.9680
11.4225
12
A"
680.5967
7.1849
13
A"
796.4185
58.3630
14
A'
899.7460
4.3510
15
A"
934.7242
0.4530
16
A'
945.1240
20.4570
17
A"
1027.0237
42.4683
18
A'
1142.6989
356.7231
19
A'
1187.1435
284.2273
20
A'
1266.1131
46.0241
21
A'
1308.6891
7.2906
22
A'
1370.4607
65.6898
23
A'
1377.6142
132.3971
24
A'
1696.9816
52.2142
25
A'
1784.3294
465.3272
26
A'
1790.7971
167.0243
27
A'
3199.7969
1.0435
28
A'
3209.4985
0.8645
29
A'
3751.8340
106.4639
30
A'
3759.7952
94.6631
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES.