GENERAL INFO

Title: 000230817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8Cl2O3
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: -1606.83205212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7382 1.0468 1.5158 2.5328

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7880 -106.9549 -113.7738 -2.0336 5.4061 0.2437

JOB |

Energies

Energy Value Units
SCF Done: -1606.83199740 Eh
Zero-point correction 0.170218 Eh
Thermal correction to Energy 0.185485 Eh
Thermal correction to Enthalpy 0.186429 Eh
Thermal correction to Gibbs Free Energy 0.125368 Eh
Sum of electronic and zero-point Energies -1606.661779 Eh
Sum of electronic and thermal Energies -1606.646512 Eh
Sum of electronic and thermal Enthalpies -1606.645568 Eh
Sum of electronic and thermal Free Energies -1606.706629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8227 0.7606 1.5860 2.5330

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6386 -106.1444 -114.1699 -2.6095 5.2799 0.5270

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