GENERAL INFO

Title: /vacuum/complexes pf3alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Cl 3 F 3 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2264.22606717 Eh
Zero-point correction 0.014674 Eh
Thermal correction to Energy 0.025724 Eh
Thermal correction to Enthalpy 0.026668 Eh
Thermal correction to Gibbs Free Energy -0.025925 Eh
Sum of electronic and zero-point Energies -2264.211393 Eh
Sum of electronic and thermal Energies -2264.200343 Eh
Sum of electronic and thermal Enthalpies -2264.199399 Eh
Sum of electronic and thermal Free Energies -2264.251992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0348 0.0000 -0.0010 2.0348

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1657 -83.4670 -83.4683 0.0053 0.0039 -0.0003

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