GENERAL INFO

Title: /vacuum/complexes xenipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 9 Ni 1 P 3 Xe 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: -2109.52678680 Eh
Zero-point correction 0.030115 Eh
Thermal correction to Energy 0.048402 Eh
Thermal correction to Enthalpy 0.049346 Eh
Thermal correction to Gibbs Free Energy -0.023720 Eh
Sum of electronic and zero-point Energies -2109.496672 Eh
Sum of electronic and thermal Energies -2109.478385 Eh
Sum of electronic and thermal Enthalpies -2109.477441 Eh
Sum of electronic and thermal Free Energies -2109.550507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4877 -0.0060 0.0074 2.4877

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3071 -126.4336 -126.4301 -0.0538 0.0300 -0.0257

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