GENERAL INFO

Title: /vacuum/complexes pf3pdhph32
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 7 F 3 P 3 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: 1 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1455.63203590 Eh
Zero-point correction 0.074296 Eh
Thermal correction to Energy 0.087034 Eh
Thermal correction to Enthalpy 0.087978 Eh
Thermal correction to Gibbs Free Energy 0.031536 Eh
Sum of electronic and zero-point Energies -1455.557740 Eh
Sum of electronic and thermal Energies -1455.545002 Eh
Sum of electronic and thermal Enthalpies -1455.544058 Eh
Sum of electronic and thermal Free Energies -1455.600500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9123 -4.4479 0.0000 4.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1464 -65.7388 -44.6363 1.6159 0.0000 0.0000

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