WebMO Job Summary

385330: C2H6O2 1,2-ethanediol gAg', 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 C2
Basis 6-311+G(2d,p)
RB3LYP Energy -230.335729903 Hartree
ZPE 0.084772 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -230.245589 Hartree
Enthalpy -230.244644 Hartree
Free Energy -230.277913 Hartree
Cv 17.283 cal/mol-K
Entropy 70.020 cal/mol-K
Dipole Moment 2.5140 Debye
Server class (386913)
CPU time 564.2 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.331076719  
1 -230.335391864  
2 -230.335691433  
3 -230.335710813  
4 -230.335722821  
5 -230.335726150  
6 -230.335729266  
7 -230.335729903  
8 -230.335729903  
9 -230.335729903  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 29.50092 0.98404476873
b 3.87615 0.12929444676
c 3.64522 0.12159145111

Partial Charges

Atom Symbol Charge
1 C -0.037315  
2 C -0.037315  
3 O -0.424204  
4 H 0.252738  
5 H 0.086893  
6 H 0.121888  
7 O -0.424204  
8 H 0.252738  
9 H 0.086893  
10 H 0.121888  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 136.6972 5.7988
2 A 257.7982 54.1479
3 B 267.1725 46.8922
4 B 309.3097 164.3790
5 A 468.4001 0.2584
6 A 799.5908 0.4160
7 A 1021.8786 0.3869
8 B 1037.9142 245.8476
9 A 1066.2690 0.0013
10 B 1070.4853 12.7525
11 A 1152.1741 0.0190
12 B 1294.8198 22.1307
13 B 1336.7781 0.8197
14 A 1385.1936 0.6676
15 B 1386.1867 63.6173
16 A 1423.8116 0.2634
17 A 1500.0917 0.0031
18 B 1514.1679 2.1876
19 B 2969.9337 88.8024
20 A 2976.0816 37.6262
21 B 3086.3139 14.6685
22 A 3101.4439 32.8219
23 B 3823.6464 27.6773
24 A 3824.5876 24.4268
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL.