WebMO Job Summary
123291: C4H3O4(-1) malate Cs, Optimize + Vib Freq - Gaussian
Raw Output
Save Notes
Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
4
H
3
O
4
(1-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-455.161691467 Hartree
ZPE
0.068865 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-455.085114 Hartree
Enthalpy
-455.084170 Hartree
Free Energy
-455.126807 Hartree
C
v
25.488 cal/mol-K
Entropy
89.738 cal/mol-K
Dipole Moment
4.6086 Debye
Server
batch (125593)
CPU time
281.8 sec
Geometry Sequence Energies
Step
Energy
0
-455.161689237
1
-455.161685707
2
-455.161691467
3
-455.161691467
4
-455.161691467
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.48013
0.14944105098
b
1.25604
0.04189698461
c
1.17011
0.03903066834
Partial Charges
Atom
Symbol
Charge
1
C
-0.140814
2
C
-0.187435
3
C
0.553363
4
O
-0.562129
5
H
0.374513
6
O
-0.555398
7
H
0.087333
8
C
0.520329
9
O
-0.596741
10
O
-0.596741
11
H
0.103721
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
30.0898
0.0523
2
A"
58.7980
3.5853
3
A'
118.2320
7.3329
4
A"
192.5265
0.0355
5
A'
289.3621
0.4167
6
A"
389.5777
13.9405
7
A'
513.9840
22.6911
8
A"
583.2794
72.4782
9
A'
588.4017
28.4812
10
A'
617.6671
27.5980
11
A"
740.1351
2.8650
12
A'
805.2667
14.2829
13
A"
826.0184
53.5267
14
A'
845.4801
12.1987
15
A'
943.3196
32.2128
16
A"
976.5876
0.2617
17
A'
1176.6242
157.3170
18
A'
1240.3182
96.2957
19
A'
1353.6238
134.5405
20
A'
1404.2587
124.5338
21
A'
1440.4035
35.9566
22
A'
1616.3042
53.4234
23
A"
1746.5710
378.1464
24
A'
1767.8163
566.5521
25
A'
3103.1586
40.3797
26
A'
3157.7046
44.7731
27
A'
3702.6054
21.9439
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT.