WebMO Job Summary
199102: C3H4O4 malonic acid 2 (H2O), Optimize + Vib Freq - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectivity
Method
B3LYP
Stoichiometry
C
3
H
4
O
4
Symmetry
C1
Basis
6-311+G(2d,p)
RB3LYP Energy
-417.816157208 Hartree
ZPE
0.077081 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-417.732474 Hartree
Enthalpy
-417.731530 Hartree
Free Energy
-417.770650 Hartree
C
v
22.683 cal/mol-K
Entropy
82.335 cal/mol-K
Dipole Moment
6.6851 Debye
Server
class (200170)
CPU time
2367.9 sec
Geometry Sequence Energies
Step
Energy (au)
0
-417.815637206
1
-417.815745355
2
-417.816011898
3
-417.815937430
4
-417.816065182
5
-417.816097052
6
-417.816102273
7
-417.816105992
8
-417.816112053
9
-417.816120559
10
-417.816134273
11
-417.816145114
12
-417.816147969
13
-417.816156326
14
-417.816156828
15
-417.816157180
16
-417.816157208
17
-417.816157208
18
-417.816157208
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
6.16300
0.20557555187
b
1.77066
0.05906286008
c
1.38700
0.04626534000
Partial Charges
Atom
Symbol
Charge
1
C
-0.092960
2
C
0.478742
3
O
-0.542137
4
O
-0.391764
5
H
0.340326
6
C
0.460005
7
O
-0.464993
8
H
0.371485
9
O
-0.529499
10
H
0.185397
11
H
0.185398
Vibrational Modes
Show all
Mode
Symmetry
Frequency (cm
-1
)
IR Intensity
Actions
1
A
52.4135
11.9090
2
A
86.8965
4.8784
3
A
258.0414
29.5466
4
A
391.2936
23.6863
5
A
415.0680
2.5360
6
A
462.7684
3.6122
7
A
600.6112
161.7016
8
A
626.4528
76.9334
9
A
674.0801
30.4902
10
A
698.9613
37.7600
11
A
844.4394
115.1815
12
A
874.9359
34.6010
13
A
931.3622
13.9413
14
A
973.4600
39.3869
15
A
1163.2056
406.4244
16
A
1239.0560
0.0680
17
A
1259.8125
146.1124
18
A
1304.3389
4.3509
19
A
1401.8341
336.1873
20
A
1416.7911
103.9052
21
A
1455.3952
314.4064
22
A
1724.8821
461.5825
23
A
1778.8811
729.4332
24
A
3068.2107
3.3839
25
A
3100.4418
2.9236
26
A
3314.2008
967.8514
27
A
3716.7360
149.3392
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT