GENERAL INFO

Title: 000256064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O2
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: -1531.66925293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9628 -1.2292 0.0835 9.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1340 -107.5834 -112.1468 0.6861 -1.2147 0.4713

JOB |

Energies

Energy Value Units
SCF Done: -1531.66923339 Eh
Zero-point correction 0.164168 Eh
Thermal correction to Energy 0.179481 Eh
Thermal correction to Enthalpy 0.180425 Eh
Thermal correction to Gibbs Free Energy 0.117944 Eh
Sum of electronic and zero-point Energies -1531.505065 Eh
Sum of electronic and thermal Energies -1531.489752 Eh
Sum of electronic and thermal Enthalpies -1531.488808 Eh
Sum of electronic and thermal Free Energies -1531.551290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9731 -1.1406 -0.1814 9.0471

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5704 -107.5189 -111.9304 2.9314 -1.8090 1.1046

Report data Creative Commons License
This HTML file Creative Commons License