WebMO Job Summary

385331: C2H6O2 1,2-ethanediol gGg, 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 -230.335663752 Hartree
ZPE 0.084262 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -230.245778 Hartree
Enthalpy -230.244834 Hartree
Free Energy -230.279089 Hartree
Cv 17.389 cal/mol-K
Entropy 72.096 cal/mol-K
Dipole Moment 1.6615 Debye
Server class (386914)
CPU time 617.6 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.328282122  
1 -230.334796551  
2 -230.335326425  
3 -230.335430264  
4 -230.335514781  
5 -230.335589463  
6 -230.335653346  
7 -230.335663304  
8 -230.335663752  
9 -230.335663752  
10 -230.335663752  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.41815 0.51429412544
b 5.27097 0.17582063389
c 4.45705 0.14867118505

Partial Charges

Atom Symbol Charge
1 C -0.042130  
2 C -0.042130  
3 O -0.418204  
4 H 0.255813  
5 H 0.101856  
6 H 0.102666  
7 O -0.418204  
8 H 0.255813  
9 H 0.101856  
10 H 0.102666  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 B 102.4677 193.0145
2 A 114.1849 11.7848
3 A 266.0237 38.6323
4 A 309.7912 10.2482
5 B 526.2324 7.6628
6 A 860.7142 31.7883
7 B 884.3313 20.0976
8 A 1041.7186 35.6343
9 B 1073.0040 66.4621
10 A 1114.5024 97.4910
11 B 1165.0363 26.1687
12 A 1291.4284 0.4020
13 A 1324.1605 18.9206
14 B 1373.5544 3.3666
15 B 1418.3084 38.3923
16 A 1429.4693 34.8991
17 B 1503.2339 4.5892
18 A 1504.6422 0.1759
19 B 2969.8008 7.2515
20 A 2984.7512 115.2333
21 A 3032.9814 0.2631
22 B 3056.2271 63.4204
23 B 3819.6929 40.7937
24 A 3820.6856 13.8529
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870