WebMO Job Summary

373223: C2H6O2 ethylene glycol, 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 -230.340267927 Hartree
ZPE 0.085166 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -230.249989 Hartree
Enthalpy -230.249044 Hartree
Free Energy -230.282444 Hartree
Cv 16.838 cal/mol-K
Entropy 70.296 cal/mol-K
Dipole Moment 2.5099 Debye
Server class (374617)
CPU time 2035.7 sec

Geometry Sequence Energies

Step Energy (au)  
0 -230.324509749  
1 -230.326477305  
2 -230.330049025  
3 -230.330425864  
4 -230.331309258  
5 -230.320753264  
6 -230.315416209  
7 -230.302467202  
8 -230.312023858  
9 -230.319323550  
10 -230.324813585  
11 -230.328659020  
12 -230.331058155  
13 -230.331378419  
14 -230.334768936  
15 -230.337394650  
16 -230.332656801  
17 -230.336499027  
18 -230.337837352  
19 -230.338284136  
20 -230.338834897  
21 -230.339623855  
22 -230.339980842  
23 -230.340172418  
24 -230.340228984  
25 -230.340251050  
26 -230.340257762  
27 -230.340264908  
28 -230.340267891  
29 -230.340267927  
30 -230.340267927  
31 -230.340267927  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 15.38874 0.51331311343
b 5.55723 0.18536923968
c 4.59457 0.15325835849

Partial Charges

Atom Symbol Charge
1 C 0.027086  
2 C -0.091311  
3 O -0.470216  
4 H 0.274072  
5 H 0.102507  
6 H 0.112874  
7 O -0.441062  
8 H 0.275099  
9 H 0.104569  
10 H 0.106383  

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR Intensity Actions
1 A 161.3318 8.2127
2 A 243.5680 114.9241
3 A 323.7306 8.2229
4 A 421.5395 122.8506
5 A 523.4809 16.7589
6 A 870.2566 32.1001
7 A 887.2272 15.7045
8 A 1046.8884 66.5906
9 A 1070.3547 89.0408
10 A 1110.1589 23.2558
11 A 1177.5644 22.1826
12 A 1259.9827 4.8263
13 A 1290.4177 46.8708
14 A 1377.9517 3.6439
15 A 1416.6616 34.0936
16 A 1443.6217 12.5988
17 A 1495.8551 3.2825
18 A 1503.9641 5.7085
19 A 2990.9369 40.1765
20 A 2993.9304 44.3856
21 A 3038.9953 60.0898
22 A 3082.7675 29.5907
23 A 3801.2999 41.3425
24 A 3850.9473 44.6547
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

MY GROUP MEETINGS AREN'T VERY STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984