GENERAL INFO

Title: /vacuum/complexes chch2ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17073
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 6 P 1 Pt 1
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -540.603036188 Eh
Zero-point correction 0.067018 Eh
Thermal correction to Energy 0.074221 Eh
Thermal correction to Enthalpy 0.075165 Eh
Thermal correction to Gibbs Free Energy 0.033288 Eh
Sum of electronic and zero-point Energies -540.536018 Eh
Sum of electronic and thermal Energies -540.528816 Eh
Sum of electronic and thermal Enthalpies -540.527871 Eh
Sum of electronic and thermal Free Energies -540.569748 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5505 -0.0213 0.0017 3.5506

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3616 -59.2934 -62.1928 1.2094 0.0019 -0.0066

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