GENERAL INFO

Title: /vacuum/complexes coptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 3 O 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -575.932195767 Eh
Zero-point correction 0.035521 Eh
Thermal correction to Energy 0.041851 Eh
Thermal correction to Enthalpy 0.042795 Eh
Thermal correction to Gibbs Free Energy 0.003219 Eh
Sum of electronic and zero-point Energies -575.896675 Eh
Sum of electronic and thermal Energies -575.890345 Eh
Sum of electronic and thermal Enthalpies -575.889401 Eh
Sum of electronic and thermal Free Energies -575.928976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1812 0.5709 1.6118 4.5174

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8934 -49.4740 -48.7356 0.7807 2.1930 0.3004

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