GENERAL INFO

Title: /vacuum/complexes pf3znnh3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 3 F 3 N 1 P 1 Zn 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.996155351 Eh
Zero-point correction 0.050263 Eh
Thermal correction to Energy 0.058859 Eh
Thermal correction to Enthalpy 0.059803 Eh
Thermal correction to Gibbs Free Energy 0.013996 Eh
Sum of electronic and zero-point Energies -923.945892 Eh
Sum of electronic and thermal Energies -923.937296 Eh
Sum of electronic and thermal Enthalpies -923.936352 Eh
Sum of electronic and thermal Free Energies -923.982159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8905 -0.0001 -0.0012 10.8905

Quadrupole moment

XX YY ZZ XY XZ YZ
9.5144 -38.3400 -38.3406 0.0064 -0.0115 -0.0002

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