GENERAL INFO

Title: 000016318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 Cl 10
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: -5056.37485797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9383 -193.6824 -193.6803 0.0008 -0.0002 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -5056.37485796 Eh
Zero-point correction 0.081590 Eh
Thermal correction to Energy 0.103875 Eh
Thermal correction to Enthalpy 0.104819 Eh
Thermal correction to Gibbs Free Energy 0.026177 Eh
Sum of electronic and zero-point Energies -5056.293268 Eh
Sum of electronic and thermal Energies -5056.270983 Eh
Sum of electronic and thermal Enthalpies -5056.270039 Eh
Sum of electronic and thermal Free Energies -5056.348681 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9383 -193.6824 -193.6803 0.0009 0.0002 0.0000

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