GENERAL INFO

Title: /vacuum/complexes henipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 9 He 1 Ni 1 P 3
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: -2096.88832096 Eh
Zero-point correction 0.030135 Eh
Thermal correction to Energy 0.049438 Eh
Thermal correction to Enthalpy 0.050382 Eh
Thermal correction to Gibbs Free Energy -0.027089 Eh
Sum of electronic and zero-point Energies -2096.858186 Eh
Sum of electronic and thermal Energies -2096.838883 Eh
Sum of electronic and thermal Enthalpies -2096.837939 Eh
Sum of electronic and thermal Free Energies -2096.915410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0119 -0.0066 0.1244 0.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4519 -106.3956 -98.8795 0.0063 0.0037 0.0150

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