WebMO Job Summary

135313: C4H4O4(-2) succinate, 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 C4H4O4(2-)
Symmetry C2H
Basis 6-311+G(2d,p)
RB3LYP Energy -455.911615889 Hartree
ZPE 0.078452 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -455.826008 Hartree
Enthalpy -455.825064 Hartree
Free Energy -455.866397 Hartree
Cv 23.823 cal/mol-K
Entropy 86.992 cal/mol-K
Dipole Moment 0.0000 Debye
Server class (136422)
CPU time 702.1 sec

Geometry Sequence Energies

Step Energy (au)  
0 -455.887786737  
1 -455.906926642  
2 -455.911226333  
3 -455.911603079  
4 -455.911614633  
5 -455.911615889  
6 -455.911615889  
7 -455.911615889  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 5.56997 0.18579420033
b 0.92900 0.03098810444
c 0.80382 0.02681254910

Partial Charges

Atom Symbol Charge
1 C -0.080297  
2 C 0.272466  
3 O -0.661928  
4 O -0.684049  
5 C -0.080297  
6 C 0.272466  
7 O -0.661928  
8 O -0.684049  
9 H 0.076904  
10 H 0.076904  
11 H 0.076904  
12 H 0.076904  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 AU -32.9993 0.2628
2 BG 19.1517 0.0000
3 AU 79.8504 19.8619
4 BU 137.3324 6.9475
5 AG 235.7908 0.0000
6 AG 376.9774 0.0000
7 BU 540.6117 14.6902
8 AU 559.0128 5.9809
9 BG 594.4825 0.0000
10 BU 624.2479 42.0364
11 AG 711.0066 0.0000
12 AU 810.9585 8.9629
13 BU 872.5983 34.6409
14 AG 896.5801 0.0000
15 BG 1031.9958 0.0000
16 AG 1072.1977 0.0000
17 AU 1152.8874 0.2341
18 BU 1219.8519 44.0204
19 BG 1291.6951 0.0000
20 AG 1316.7740 0.0000
21 BU 1349.2151 527.7058
22 AG 1359.9096 0.0000
23 AG 1453.4236 0.0000
24 BU 1462.2834 18.6244
25 BU 1581.9181 1273.3199
26 AG 1585.1142 0.0000
27 AG 3012.6448 0.0000
28 BU 3016.4929 82.0046
29 BG 3022.8294 0.0000
30 AU 3048.8134 90.2512
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

UNDER MOST GREENE GRASSE LY MOST GREATE SNAKES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828.