GENERAL INFO

Title: 000027959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18193
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: -1381.38898184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1653 2.8131 -0.0002 3.0450

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4085 -95.2390 -91.1866 7.7210 -0.0005 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -1381.38898894 Eh
Zero-point correction 0.158573 Eh
Thermal correction to Energy 0.169535 Eh
Thermal correction to Enthalpy 0.170479 Eh
Thermal correction to Gibbs Free Energy 0.120554 Eh
Sum of electronic and zero-point Energies -1381.230416 Eh
Sum of electronic and thermal Energies -1381.219454 Eh
Sum of electronic and thermal Enthalpies -1381.218510 Eh
Sum of electronic and thermal Free Energies -1381.268435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4639 2.6706 0.0002 3.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9623 -91.8971 -91.1869 -6.9513 -0.0007 -0.0017

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