GENERAL INFO

Title: /vacuum/complexes heniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 He 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -516.969888954 Eh
Zero-point correction 0.028822 Eh
Thermal correction to Energy 0.034083 Eh
Thermal correction to Enthalpy 0.035027 Eh
Thermal correction to Gibbs Free Energy 0.001131 Eh
Sum of electronic and zero-point Energies -516.941067 Eh
Sum of electronic and thermal Energies -516.935806 Eh
Sum of electronic and thermal Enthalpies -516.934862 Eh
Sum of electronic and thermal Free Energies -516.968758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0428 0.0650 0.1360 0.1567

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.3152 -29.6878 -25.9355 -0.7341 -1.5355 2.3254

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