GENERAL INFO

Title: /vacuum/complexes pcl3ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 P 2 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: -2184.59906024 Eh
Zero-point correction 0.033682 Eh
Thermal correction to Energy 0.044279 Eh
Thermal correction to Enthalpy 0.045223 Eh
Thermal correction to Gibbs Free Energy -0.007683 Eh
Sum of electronic and zero-point Energies -2184.565378 Eh
Sum of electronic and thermal Energies -2184.554782 Eh
Sum of electronic and thermal Enthalpies -2184.553837 Eh
Sum of electronic and thermal Free Energies -2184.606743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4622 0.0042 0.0120 4.4623

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1889 -90.7059 -90.6958 -0.0081 -0.0265 -0.0020

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