GENERAL INFO

Title: /vacuum/complexes fenilclnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 4 Cl 1 F 9 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 CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2785.33376145 Eh
Zero-point correction 0.109117 Eh
Thermal correction to Energy 0.132540 Eh
Thermal correction to Enthalpy 0.133485 Eh
Thermal correction to Gibbs Free Energy 0.050565 Eh
Sum of electronic and zero-point Energies -2785.224644 Eh
Sum of electronic and thermal Energies -2785.201221 Eh
Sum of electronic and thermal Enthalpies -2785.200277 Eh
Sum of electronic and thermal Free Energies -2785.283196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1831 -0.6358 0.0000 0.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0682 -196.2673 -171.7873 0.0065 0.0000 0.0000

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