GENERAL INFO

Title: 000018101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1381.40106690 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6831 1.8795 0.3774 2.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9246 -86.0523 -98.7630 -6.0746 -1.7872 -2.4017

JOB |

Energies

Energy Value Units
SCF Done: -1381.40103908 Eh
Zero-point correction 0.158987 Eh
Thermal correction to Energy 0.170667 Eh
Thermal correction to Enthalpy 0.171611 Eh
Thermal correction to Gibbs Free Energy 0.119653 Eh
Sum of electronic and zero-point Energies -1381.242052 Eh
Sum of electronic and thermal Energies -1381.230373 Eh
Sum of electronic and thermal Enthalpies -1381.229428 Eh
Sum of electronic and thermal Free Energies -1381.281386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5671 1.9295 0.3118 2.0351

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5293 -84.7774 -98.5009 -5.3062 -1.6884 -2.5893

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