WebMO Job Summary

60: C2H7Pt parallel, Optimize + Vib Freq - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/genecp OPT FREQ Geom=Connectivity
Stoichiometry C2H7Pt(1-)
Symmetry C2V
RB3LYP Energy -199.590001118 Hartree
ZPE 0.074379 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -199.510579 Hartree
Enthalpy -199.509635 Hartree
Free Energy -199.543846 Hartree
Cv 18.785 cal/mol-K
Entropy 72.003 cal/mol-K
Dipole Moment 2.6443 Debye
Server localhost (2192)
CPU time 38.6 sec

Geometry Sequence Energies

Step Energy  
0 -199.589989981  
1 -199.590001118  
2 -199.590001118  
3 -199.590001118  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.39995 0.61375626734
b 4.29615 0.14330413876
c 3.65410 0.12188765603

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 259.8710 0.0000
2 A1 350.1938 8.6526
3 B2 404.3131 27.8243
4 B1 535.0798 0.0001
5 B2 537.8203 14.7761
6 B1 652.5904 2.0730
7 A1 718.6925 85.6421
8 B1 729.6205 6.2815
9 B1 815.6876 0.9783
10 A2 868.7725 0.0000
11 B2 892.8082 53.0927
12 B2 913.7263 9.8518
13 A1 922.7141 28.5293
14 A2 1217.5418 0.0000
15 A1 1226.1324 42.4146
16 B2 1471.5658 4.6245
17 A1 1527.1454 8.4126
18 B2 1759.3703 384.9611
19 A1 1997.5465 18.3332
20 A1 2109.9505 207.2210
21 B2 3127.3380 50.0761
22 A1 3146.6701 20.0585
23 A2 3216.8278 0.0000
24 B1 3246.6357 50.4959
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

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