GENERAL INFO

Title: /vacuum/complexes nhcnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 4 F 9 N 2 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: -2320.24492129 Eh
Zero-point correction 0.103975 Eh
Thermal correction to Energy 0.125462 Eh
Thermal correction to Enthalpy 0.126406 Eh
Thermal correction to Gibbs Free Energy 0.048202 Eh
Sum of electronic and zero-point Energies -2320.140947 Eh
Sum of electronic and thermal Energies -2320.119460 Eh
Sum of electronic and thermal Enthalpies -2320.118515 Eh
Sum of electronic and thermal Free Energies -2320.196719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1834 1.3403 -0.0070 7.3074

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6575 -129.6051 -142.0625 4.2681 -0.0208 -0.0090

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