GENERAL INFO

Title: /vacuum/complexes hniph3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 4 Ni 1 P 1
Calculation type: Single point TS
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: -514.690932546 Eh
Zero-point correction 0.030868 Eh
Thermal correction to Energy 0.035352 Eh
Thermal correction to Enthalpy 0.036296 Eh
Thermal correction to Gibbs Free Energy 0.004424 Eh
Sum of electronic and zero-point Energies -514.660065 Eh
Sum of electronic and thermal Energies -514.655581 Eh
Sum of electronic and thermal Enthalpies -514.654636 Eh
Sum of electronic and thermal Free Energies -514.686509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4035 0.0002 -0.0008 5.4035

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9524 -38.6194 -38.6194 -0.0005 -0.0035 0.0001

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