GENERAL INFO

Title: /vacuum/complexes ph3ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 5 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: -961.886339894 Eh
Zero-point correction 0.038380 Eh
Thermal correction to Energy 0.049066 Eh
Thermal correction to Enthalpy 0.050010 Eh
Thermal correction to Gibbs Free Energy 0.000383 Eh
Sum of electronic and zero-point Energies -961.847960 Eh
Sum of electronic and thermal Energies -961.837274 Eh
Sum of electronic and thermal Enthalpies -961.836330 Eh
Sum of electronic and thermal Free Energies -961.885957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7705 -0.0148 -0.1920 8.7726

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7593 -80.4232 -80.3566 -0.0362 -0.5000 -0.0018

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