GENERAL INFO

Title: /vacuum/complexes cnnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 F 9 N 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2186.95286208 Eh
Zero-point correction 0.036813 Eh
Thermal correction to Energy 0.056184 Eh
Thermal correction to Enthalpy 0.057128 Eh
Thermal correction to Gibbs Free Energy -0.017388 Eh
Sum of electronic and zero-point Energies -2186.916049 Eh
Sum of electronic and thermal Energies -2186.896678 Eh
Sum of electronic and thermal Enthalpies -2186.895734 Eh
Sum of electronic and thermal Free Energies -2186.970250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 0.2720 -6.1743 6.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1052 -129.1279 -148.7696 0.0116 0.0381 1.6862

Report data Creative Commons License
This HTML file Creative Commons License