GENERAL INFO

Title: /vacuum/complexes pf3ptph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 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: -1103.59061453 Eh
Zero-point correction 0.037740 Eh
Thermal correction to Energy 0.046911 Eh
Thermal correction to Enthalpy 0.047855 Eh
Thermal correction to Gibbs Free Energy -0.000505 Eh
Sum of electronic and zero-point Energies -1103.552875 Eh
Sum of electronic and thermal Energies -1103.543703 Eh
Sum of electronic and thermal Enthalpies -1103.542759 Eh
Sum of electronic and thermal Free Energies -1103.591120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0583 0.0033 0.0017 5.0583

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3616 -67.6469 -67.6426 0.0149 0.0060 -0.0002

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