GENERAL INFO

Title: 000024526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Cl 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 D*H NOp 8

JOB |

Energies

Energy Value Units
SCF Done: -919.911786894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.2370 -25.4493 -25.4493 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -919.911786894 Eh
Zero-point correction 0.001050 Eh
Thermal correction to Energy 0.003665 Eh
Thermal correction to Enthalpy 0.004609 Eh
Thermal correction to Gibbs Free Energy -0.020998 Eh
Sum of electronic and zero-point Energies -919.910737 Eh
Sum of electronic and thermal Energies -919.908122 Eh
Sum of electronic and thermal Enthalpies -919.907178 Eh
Sum of electronic and thermal Free Energies -919.932785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4493 -25.4493 -22.2370 0.0000 0.0000 0.0000

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