GENERAL INFO

Title: 000036982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23456
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: -1381.39441473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8865 -1.7826 -0.0003 3.3926

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4411 -95.7600 -90.1550 2.0719 0.0005 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -1381.39441550 Eh
Zero-point correction 0.158494 Eh
Thermal correction to Energy 0.169471 Eh
Thermal correction to Enthalpy 0.170416 Eh
Thermal correction to Gibbs Free Energy 0.120283 Eh
Sum of electronic and zero-point Energies -1381.235922 Eh
Sum of electronic and thermal Energies -1381.224944 Eh
Sum of electronic and thermal Enthalpies -1381.224000 Eh
Sum of electronic and thermal Free Energies -1381.274132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7992 -1.9166 0.0014 3.3925

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8586 -94.6984 -90.1551 -3.4099 0.0030 0.0165

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