GENERAL INFO

Title: 000016307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10824
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: -1381.40101762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4605 0.0000 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1028 -91.0163 -99.2538 -0.0001 4.8640 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1381.40102061 Eh
Zero-point correction 0.158963 Eh
Thermal correction to Energy 0.170635 Eh
Thermal correction to Enthalpy 0.171579 Eh
Thermal correction to Gibbs Free Energy 0.119643 Eh
Sum of electronic and zero-point Energies -1381.242058 Eh
Sum of electronic and thermal Energies -1381.230386 Eh
Sum of electronic and thermal Enthalpies -1381.229441 Eh
Sum of electronic and thermal Free Energies -1381.281378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.4605 0.0000 3.4605

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5612 -88.4070 -98.7952 0.0001 -5.1252 0.0000

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