GENERAL INFO

Title: 000139480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 4 P 2
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: -2522.28535152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1652 -83.4962 -76.1396 -0.0006 2.1389 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -2522.28534921 Eh
Zero-point correction 0.006268 Eh
Thermal correction to Energy 0.015734 Eh
Thermal correction to Enthalpy 0.016678 Eh
Thermal correction to Gibbs Free Energy -0.032239 Eh
Sum of electronic and zero-point Energies -2522.279082 Eh
Sum of electronic and thermal Energies -2522.269615 Eh
Sum of electronic and thermal Enthalpies -2522.268671 Eh
Sum of electronic and thermal Free Energies -2522.317588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0007 0.0000 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1839 -83.4962 -76.1209 -0.0001 -2.1033 0.0000

Report data Creative Commons License
This HTML file Creative Commons License