GENERAL INFO

Title: /vacuum/complexes pf3nbnh24
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 8 F 3 N 4 Nb 1 P 1
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: -921.696976633 Eh
Zero-point correction 0.112444 Eh
Thermal correction to Energy 0.126934 Eh
Thermal correction to Enthalpy 0.127878 Eh
Thermal correction to Gibbs Free Energy 0.069603 Eh
Sum of electronic and zero-point Energies -921.584532 Eh
Sum of electronic and thermal Energies -921.570043 Eh
Sum of electronic and thermal Enthalpies -921.569098 Eh
Sum of electronic and thermal Free Energies -921.627374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4532 0.0004 0.2110 5.4573

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3243 -62.4614 -62.8145 0.0023 0.0365 -0.0003

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