GENERAL INFO

Title: /vacuum/complexes iniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 I 1 Ni 1 P 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: -525.631204380 Eh
Zero-point correction 0.026846 Eh
Thermal correction to Energy 0.032666 Eh
Thermal correction to Enthalpy 0.033610 Eh
Thermal correction to Gibbs Free Energy -0.004839 Eh
Sum of electronic and zero-point Energies -525.604358 Eh
Sum of electronic and thermal Energies -525.598539 Eh
Sum of electronic and thermal Enthalpies -525.597595 Eh
Sum of electronic and thermal Free Energies -525.636043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9969 0.3933 0.7422 1.3036

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0450 -58.7732 -62.2075 -3.3967 -6.4118 -2.5293

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