GENERAL INFO

Title: /vacuum/complexes pcl3alcl3
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: Al 1 Cl 6 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: -3345.24193619 Eh
Zero-point correction 0.010813 Eh
Thermal correction to Energy 0.023079 Eh
Thermal correction to Enthalpy 0.024023 Eh
Thermal correction to Gibbs Free Energy -0.032278 Eh
Sum of electronic and zero-point Energies -3345.231123 Eh
Sum of electronic and thermal Energies -3345.218858 Eh
Sum of electronic and thermal Enthalpies -3345.217913 Eh
Sum of electronic and thermal Free Energies -3345.274214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5070 0.0165 -0.0023 3.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8121 -105.1147 -105.0885 -0.0335 -0.0030 0.0024

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