GENERAL INFO

Title: /vacuum/complexes cchnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2170.83038357 Eh
Zero-point correction 0.046478 Eh
Thermal correction to Energy 0.065385 Eh
Thermal correction to Enthalpy 0.066329 Eh
Thermal correction to Gibbs Free Energy -0.004657 Eh
Sum of electronic and zero-point Energies -2170.783905 Eh
Sum of electronic and thermal Energies -2170.764998 Eh
Sum of electronic and thermal Enthalpies -2170.764054 Eh
Sum of electronic and thermal Free Energies -2170.835041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 0.1210 -2.5959 2.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2053 -133.3537 -129.9099 -0.0010 -0.0052 0.4118

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