WebMO Job Summary

135322: C4H2O4(-2) maleate, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity
Method B3LYP
Stoichiometry C4H2O4(2-)
Symmetry C2V
Basis 6-311+G(2d,p)
RB3LYP Energy -454.656842821 Hartree
ZPE 0.055475 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -454.595725 Hartree
Enthalpy -454.594780 Hartree
Free Energy -454.631239 Hartree
Cv 19.889 cal/mol-K
Entropy 76.733 cal/mol-K
Dipole Moment 3.5361 Debye
Server class (136431)
CPU time 740.5 sec

Geometry Sequence Energies

Step Energy (au)  
0 -454.618053296  
1 -454.647771712  
2 -454.641396852  
3 -454.656040256  
4 -454.656775410  
5 -454.656841005  
6 -454.656842821  
7 -454.656842821  
8 -454.656842821  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.51186 0.18385585938
b 1.08825 0.03630011266
c 0.90882 0.03031497210

Partial Charges

Atom Symbol Charge
1 C -0.149082  
2 C -0.149082  
3 C 0.398513  
4 O -0.686128  
5 O -0.604720  
6 H 0.041417  
7 C 0.398513  
8 O -0.604720  
9 O -0.686128  
10 H 0.041417  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A2 -73.3735 0.0000
2 B1 -60.4933 13.3943
3 A1 131.8924 0.8138
4 B2 250.4772 0.6005
5 A2 304.0343 0.0000
6 A1 381.2342 0.0000
7 B1 571.8506 0.0793
8 A1 586.7190 13.1842
9 B2 623.2942 22.4493
10 B2 784.8121 45.2734
11 A2 826.0450 0.0000
12 A1 827.4639 17.3869
13 B1 880.9984 41.7673
14 B2 927.9814 20.8082
15 A2 1038.8143 0.0000
16 B2 1275.0403 634.8232
17 A1 1286.0991 13.4609
18 A1 1308.7929 11.2341
19 B2 1403.2483 45.3634
20 B2 1599.2122 199.9175
21 A1 1600.8374 206.7115
22 A1 1640.9434 615.6362
23 B2 3027.8640 15.3315
24 A1 3073.2015 128.0092
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE