WebMO Job Summary

69: C2H6ClPt per trans Cl, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry C2H6ClPt(1-)
Symmetry C2V
RB3LYP Energy -213.988329952 Hartree
ZPE 0.069235 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -213.912687 Hartree
Enthalpy -213.911743 Hartree
Free Energy -213.950393 Hartree
Cv 21.170 cal/mol-K
Entropy 81.346 cal/mol-K
Dipole Moment 5.5725 Debye
Server localhost (2649)
CPU time 49.7 sec

Geometry Sequence Energies

Step Energy  
0 -213.988291907  
1 -213.988327474  
2 -213.988329952  
3 -213.988329952  
4 -213.988329952  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.14154 0.60513663756
b 1.50783 0.05029579497
c 1.46583 0.04889482577

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 B2 84.4788 0.0637
2 B1 137.1397 4.2749
3 A2 167.4109 0.0000
4 A1 281.6581 33.8304
5 A1 422.4081 2.9182
6 B2 489.5740 0.0496
7 B1 663.7602 4.0625
8 B1 754.6070 0.8035
9 B1 839.6378 1.2703
10 B2 851.3722 8.8906
11 A2 889.5116 0.0000
12 A1 984.9681 0.0245
13 A1 995.8017 1.2472
14 B2 998.7797 21.9252
15 A2 1221.1071 0.0000
16 A1 1221.7163 30.9594
17 B2 1477.0739 5.0469
18 A1 1537.0756 0.8834
19 B1 1620.5845 1019.9294
20 A1 1952.5666 0.4359
21 B2 3142.5106 28.2247
22 A1 3156.1001 13.8174
23 A2 3236.9866 0.0000
24 B1 3263.9584 27.6699
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

TO DRY ONE'S EYES AND LAUGH AT A FALL AND BAFFLED, GET UP AND BEGIN AGAIN. R. BROWNING