GENERAL INFO

Title: 000025622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17468
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: -1381.39326175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -2.6699 2.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2954 -97.6883 -93.6984 1.8134 0.0003 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1381.39329410 Eh
Zero-point correction 0.158734 Eh
Thermal correction to Energy 0.170515 Eh
Thermal correction to Enthalpy 0.171459 Eh
Thermal correction to Gibbs Free Energy 0.119287 Eh
Sum of electronic and zero-point Energies -1381.234560 Eh
Sum of electronic and thermal Energies -1381.222779 Eh
Sum of electronic and thermal Enthalpies -1381.221835 Eh
Sum of electronic and thermal Free Energies -1381.274007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.6699 0.0000 2.6699

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5238 -91.7727 -97.4589 0.0000 2.8922 0.0000

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