GENERAL INFO

Title: /vacuum/complexes fnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: F 10 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2193.94553497 Eh
Zero-point correction 0.030239 Eh
Thermal correction to Energy 0.048733 Eh
Thermal correction to Enthalpy 0.049678 Eh
Thermal correction to Gibbs Free Energy -0.022355 Eh
Sum of electronic and zero-point Energies -2193.915296 Eh
Sum of electronic and thermal Energies -2193.896802 Eh
Sum of electronic and thermal Enthalpies -2193.895857 Eh
Sum of electronic and thermal Free Energies -2193.967890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0036 -3.5960 3.5960

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1838 -124.1744 -126.3054 0.0091 -0.0011 0.0070

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