GENERAL INFO

Title: 000024387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 3 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1721.12933602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0011 -1.7529 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9822 -53.9915 -50.0966 -0.0003 0.0017 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1721.12933650 Eh
Zero-point correction 0.003767 Eh
Thermal correction to Energy 0.009470 Eh
Thermal correction to Enthalpy 0.010414 Eh
Thermal correction to Gibbs Free Energy -0.027709 Eh
Sum of electronic and zero-point Energies -1721.125569 Eh
Sum of electronic and thermal Energies -1721.119867 Eh
Sum of electronic and thermal Enthalpies -1721.118922 Eh
Sum of electronic and thermal Free Energies -1721.157045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0006 1.7529 1.7529

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9917 -53.9822 -50.0158 0.0005 -0.0006 -0.0017

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