GENERAL INFO

Title: 000036981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23458
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: -1381.39432733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5628 0.0001 -0.0001 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8723 -101.4622 -91.1330 -0.0003 -0.0001 -0.0036

JOB |

Energies

Energy Value Units
SCF Done: -1381.39432733 Eh
Zero-point correction 0.158412 Eh
Thermal correction to Energy 0.169436 Eh
Thermal correction to Enthalpy 0.170380 Eh
Thermal correction to Gibbs Free Energy 0.120157 Eh
Sum of electronic and zero-point Energies -1381.235916 Eh
Sum of electronic and thermal Energies -1381.224891 Eh
Sum of electronic and thermal Enthalpies -1381.223947 Eh
Sum of electronic and thermal Free Energies -1381.274171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5628 0.0000 0.0001 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1142 -101.4622 -91.1330 0.0001 0.0000 0.0036

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