GENERAL INFO

Title: /vacuum/complexes chch2nipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 2 H 3 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: -2172.06082722 Eh
Zero-point correction 0.069859 Eh
Thermal correction to Energy 0.089843 Eh
Thermal correction to Enthalpy 0.090787 Eh
Thermal correction to Gibbs Free Energy 0.016734 Eh
Sum of electronic and zero-point Energies -2171.990968 Eh
Sum of electronic and thermal Energies -2171.970984 Eh
Sum of electronic and thermal Enthalpies -2171.970040 Eh
Sum of electronic and thermal Free Energies -2172.044093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0115 0.3521 0.0000 1.0711

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0662 -136.4561 -137.6247 -1.5780 0.0000 0.0000

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