GENERAL INFO

Title: /vacuum/complexes pf3ptf5singlete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16389
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 8 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: -1259.72350369 Eh
Zero-point correction 0.020665 Eh
Thermal correction to Energy 0.033352 Eh
Thermal correction to Enthalpy 0.034296 Eh
Thermal correction to Gibbs Free Energy -0.020778 Eh
Sum of electronic and zero-point Energies -1259.702839 Eh
Sum of electronic and thermal Energies -1259.690152 Eh
Sum of electronic and thermal Enthalpies -1259.689207 Eh
Sum of electronic and thermal Free Energies -1259.744281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1428 -0.0794 0.1747 7.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9646 -92.8786 -92.8537 0.2084 -0.4654 0.0039

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