GENERAL INFO

Title: /vacuum/complexes pcl3niph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 Cl 3 Ni 1 P 2
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: -2236.11450761 Eh
Zero-point correction 0.032804 Eh
Thermal correction to Energy 0.043689 Eh
Thermal correction to Enthalpy 0.044633 Eh
Thermal correction to Gibbs Free Energy -0.009070 Eh
Sum of electronic and zero-point Energies -2236.081704 Eh
Sum of electronic and thermal Energies -2236.070819 Eh
Sum of electronic and thermal Enthalpies -2236.069874 Eh
Sum of electronic and thermal Free Energies -2236.123578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2610 0.0163 0.0093 5.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0637 -80.7065 -80.8474 0.3508 -0.0953 -0.1387

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