WebMO Job Summary

385335: C2H6O2 1,2-ethanediol aGg', Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-311+G(2d,p) OPT FREQ
Method B3LYP
Stoichiometry C2H6O2
Symmetry C1
Basis 6-311+G(2d,p)
RB3LYP Energy -230.340267903 Hartree
ZPE 0.085166 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -230.249988 Hartree
Enthalpy -230.249043 Hartree
Free Energy -230.282444 Hartree
Cv 16.837 cal/mol-K
Entropy 70.298 cal/mol-K
Dipole Moment 2.5106 Debye
Server class (386918)
CPU time 921.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.337627337  
1 -230.339809441  
2 -230.340066408  
3 -230.340162942  
4 -230.340212370  
5 -230.340251329  
6 -230.340264791  
7 -230.340266660  
8 -230.340267805  
9 -230.340267903  
10 -230.340267903  
11 -230.340267903  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.38927 0.51333079233
b 5.55785 0.18538992065
c 4.59493 0.15327036679

Partial Charges

Atom Symbol Charge
1 C 0.027097  
2 C -0.091327  
3 O -0.470172  
4 H 0.274089  
5 H 0.102495  
6 H 0.112858  
7 O -0.441062  
8 H 0.275103  
9 H 0.106370  
10 H 0.104550  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 161.2927 8.2214
2 A 243.3829 114.9112
3 A 323.7285 8.2095
4 A 421.4931 122.8657
5 A 523.5304 16.7487
6 A 870.3843 32.0268
7 A 887.2485 15.6920
8 A 1047.0967 66.7943
9 A 1070.5050 88.8922
10 A 1110.2529 23.3454
11 A 1177.5959 22.1619
12 A 1260.0543 4.8200
13 A 1290.4281 46.9068
14 A 1377.9447 3.6531
15 A 1416.6990 34.1177
16 A 1443.6619 12.5841
17 A 1495.8769 3.2762
18 A 1504.0469 5.7182
19 A 2990.7605 40.3743
20 A 2993.7745 44.2146
21 A 3038.7620 60.2035
22 A 3082.8050 29.5892
23 A 3801.3511 41.3503
24 A 3851.0736 44.6670
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF. -- AGNES ALLEN'S LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES"