GENERAL INFO

Title: /vacuum/complexes pf3pdph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 3 P 2 Pd 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: -1112.12278282 Eh
Zero-point correction 0.036653 Eh
Thermal correction to Energy 0.046307 Eh
Thermal correction to Enthalpy 0.047251 Eh
Thermal correction to Gibbs Free Energy -0.002877 Eh
Sum of electronic and zero-point Energies -1112.086130 Eh
Sum of electronic and thermal Energies -1112.076476 Eh
Sum of electronic and thermal Enthalpies -1112.075532 Eh
Sum of electronic and thermal Free Energies -1112.125659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8447 0.0061 -0.0003 4.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5372 -64.0077 -64.0139 -0.0246 0.0035 -0.0008

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