WebMO Job Summary
379192: C4H2O4(-2) maelate dianion Cs, Optimize + Vib Freq 12 proc + 10 - 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
2
O
4
(2-)
Symmetry
CS
Basis
6-31G(d)
RB3LYP Energy
-454.448098311 Hartree
ZPE
0.055844 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-454.384828 Hartree
Enthalpy
-454.383884 Hartree
Free Energy
-454.426339 Hartree
C
v
23.961 cal/mol-K
Entropy
89.354 cal/mol-K
Dipole Moment
3.6566 Debye
Server
batch (390376)
CPU time
182.9 sec
Geometry Sequence Energies
Step
Energy
0
-454.448098311
1
-454.448098311
2
-454.448098311
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
4.72346
0.15755766611
b
1.11455
0.03717738623
c
1.05717
0.03526339545
Partial Charges
Atom
Symbol
Charge
1
C
-0.172216
2
C
-0.175194
3
C
0.510585
4
O
-0.658556
5
O
-0.658556
6
H
0.017040
7
C
0.489900
8
O
-0.705743
9
O
-0.645511
10
H
-0.001748
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A"
25.0541
2.8977
2
A"
55.7222
0.3412
3
A'
111.3590
1.2144
4
A"
230.6340
1.8765
5
A'
303.4294
1.5690
6
A"
430.8845
0.0699
7
A'
479.3413
7.5638
8
A'
602.3576
32.6930
9
A'
680.5134
3.2719
10
A"
728.3783
0.6468
11
A'
821.4203
47.5044
12
A"
821.8687
17.9824
13
A'
857.5617
45.4428
14
A'
958.0031
5.9655
15
A"
970.5121
0.0488
16
A'
1243.3048
29.0307
17
A'
1323.2665
345.5455
18
A'
1383.5189
147.0135
19
A'
1427.7897
124.6051
20
A'
1643.7533
35.6767
21
A'
1703.7640
320.6058
22
A"
1704.0390
467.9035
23
A'
2971.1860
82.3843
24
A'
3034.8297
191.3268
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
WHEN YOU'VE SEEN ONE NUCLEAR WAR YOU'VE SEEN THEM ALL.