WebMO Job Summary
135320: C4H3O4(-1) hydrogen fumarate, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
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
3
O
4
(1-)
Symmetry
CS
Basis
6-311+G(2d,p)
RB3LYP Energy
-455.356724675 Hartree
ZPE
0.068761 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.281174 Hartree
Enthalpy
-455.280229 Hartree
Free Energy
-455.319878 Hartree
C
v
23.408 cal/mol-K
Entropy
83.447 cal/mol-K
Dipole Moment
8.6892 Debye
Server
class (136429)
CPU time
1203.8 sec
Geometry Sequence Energies
Step
Energy (au)
0
-455.342755417
1
-455.353953575
2
-455.356534073
3
-455.356716172
4
-455.356724120
5
-455.356724675
6
-455.356724675
7
-455.356724675
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
5.75804
0.19206754027
b
0.97811
0.03262623772
c
0.83608
0.02788862687
Partial Charges
Atom
Symbol
Charge
1
C
-0.067533
2
C
0.042241
3
C
0.381099
4
O
-0.461199
5
H
0.282917
6
O
-0.546198
7
H
0.126581
8
C
0.409206
9
O
-0.644019
10
O
-0.625444
11
H
0.102349
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A"
-30.3037
3.9272
2
A"
106.1624
2.2862
3
A'
135.7253
2.4646
4
A"
140.8700
4.4327
5
A'
261.7261
4.2970
6
A'
397.2642
0.3710
7
A"
535.5646
90.1732
8
A'
549.1159
20.9992
9
A'
608.1543
62.8343
10
A"
646.6802
2.0002
11
A'
719.5483
15.3880
12
A"
806.6137
32.9679
13
A'
884.0709
24.8390
14
A'
911.3815
44.5600
15
A"
936.1563
5.4518
16
A"
1023.5167
35.4054
17
A'
1168.3121
326.7170
18
A'
1224.5439
55.9814
19
A'
1289.8109
27.4148
20
A'
1333.6374
211.1822
21
A'
1352.1277
38.5897
22
A'
1634.0129
217.0799
23
A'
1660.4876
322.2803
24
A'
1736.1558
611.2850
25
A'
3162.5657
10.5137
26
A'
3185.9919
2.2771
27
A'
3772.6065
46.2396
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899