GENERAL INFO

Title: /vacuum/complexes clnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2554.33425577 Eh
Zero-point correction 0.029848 Eh
Thermal correction to Energy 0.048605 Eh
Thermal correction to Enthalpy 0.049549 Eh
Thermal correction to Gibbs Free Energy -0.023191 Eh
Sum of electronic and zero-point Energies -2554.304408 Eh
Sum of electronic and thermal Energies -2554.285651 Eh
Sum of electronic and thermal Enthalpies -2554.284706 Eh
Sum of electronic and thermal Free Energies -2554.357447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0106 0.1959 -4.1004 4.1051

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0386 -132.1305 -138.2324 0.0030 0.0448 1.2998

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