GENERAL INFO

Title: /vacuum/complexes piridinanipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 5 H 5 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: 0 1

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -2342.32151886 Eh
Zero-point correction 0.120927 Eh
Thermal correction to Energy 0.142301 Eh
Thermal correction to Enthalpy 0.143245 Eh
Thermal correction to Gibbs Free Energy 0.065593 Eh
Sum of electronic and zero-point Energies -2342.200592 Eh
Sum of electronic and thermal Energies -2342.179218 Eh
Sum of electronic and thermal Enthalpies -2342.178274 Eh
Sum of electronic and thermal Free Energies -2342.255926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9903 7.0744 0.0000 7.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9665 -114.0056 -146.7160 -4.1108 0.0000 0.0000

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