WebMO Job Summary

83: C2H7Pt per TS, 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 -199.577460527 Hartree
ZPE 0.073408 Hartree
Conditions 298.150K, 1.00000 atm
Internal Energy -199.499264 Hartree
Enthalpy -199.498320 Hartree
Free Energy -199.532237 Hartree
Cv 17.300 cal/mol-K
Entropy 71.385 cal/mol-K
Dipole Moment 3.4990 Debye
Server localhost (379)
CPU time 53.2 sec

Geometry Sequence Energies

Step Energy  
0 -199.573177790  
1 -199.575996365  
2 -199.577245766  
3 -199.577409966  
4 -199.577457789  
5 -199.577460527  
6 -199.577460527  
7 -199.577460527  
Animation speed  
Loop  

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 18.49664 0.61698149858
b 3.88349 0.12953928281
c 3.63293 0.12118150084

Vibrational Modes

Mode Symmetry Frequency (cm-1) IR (Raman) Intensity Actions
1 A2 -106.5949 0.0000
2 B2 280.2339 2.2769
3 A1 288.9587 0.6346
4 B1 452.9016 1.0204
5 B2 585.3597 6.8603
6 B1 607.5991 2.2768
7 B2 766.0455 12.7976
8 B1 793.3942 73.3293
9 B1 838.1826 2.6618
10 A1 851.5989 0.0165
11 A2 917.1490 0.0000
12 B2 923.0911 8.3483
13 A1 930.7829 26.2599
14 A2 1225.6741 0.0000
15 A1 1282.2938 27.2619
16 B2 1472.4743 6.5027
17 A1 1562.0092 5.3661
18 B1 1596.8795 823.5328
19 A1 1934.5616 0.2482
20 A1 2074.6859 205.8110
21 B2 3149.4168 22.2644
22 A1 3166.6718 2.8421
23 A2 3246.2685 0.0000
24 B1 3276.2009 30.0278
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum  
Peak Width (cm-1)

Quote

ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH