GENERAL INFO

Title: 000128945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1533.66908164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9645 0.0000 0.0001 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1275 -108.1875 -122.6563 0.0000 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1533.66908164 Eh
Zero-point correction 0.184834 Eh
Thermal correction to Energy 0.197759 Eh
Thermal correction to Enthalpy 0.198703 Eh
Thermal correction to Gibbs Free Energy 0.145155 Eh
Sum of electronic and zero-point Energies -1533.484248 Eh
Sum of electronic and thermal Energies -1533.471323 Eh
Sum of electronic and thermal Enthalpies -1533.470378 Eh
Sum of electronic and thermal Free Energies -1533.523926 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9645 0.0000 0.0001 2.9645

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3338 -108.1875 -122.6563 0.0000 0.0003 0.0002

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