GENERAL INFO

Title: /vacuum/complexes ohnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 1 F 9 Ni 1 O 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: -2169.89899340 Eh
Zero-point correction 0.040686 Eh
Thermal correction to Energy 0.059037 Eh
Thermal correction to Enthalpy 0.059981 Eh
Thermal correction to Gibbs Free Energy -0.010595 Eh
Sum of electronic and zero-point Energies -2169.858307 Eh
Sum of electronic and thermal Energies -2169.839957 Eh
Sum of electronic and thermal Enthalpies -2169.839013 Eh
Sum of electronic and thermal Free Energies -2169.909588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8166 0.3760 -2.5724 2.7250

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2556 -127.3811 -124.7267 0.7197 3.6178 1.6226

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