GENERAL INFO

Title: /vacuum/complexes brnipf33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Br 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: -2107.52804743 Eh
Zero-point correction 0.029593 Eh
Thermal correction to Energy 0.048570 Eh
Thermal correction to Enthalpy 0.049515 Eh
Thermal correction to Gibbs Free Energy -0.025696 Eh
Sum of electronic and zero-point Energies -2107.498455 Eh
Sum of electronic and thermal Energies -2107.479477 Eh
Sum of electronic and thermal Enthalpies -2107.478533 Eh
Sum of electronic and thermal Free Energies -2107.553744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0018 0.0080 -3.2039 3.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7330 -134.6598 -140.3859 0.0018 0.0071 0.0312

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