GENERAL INFO

Title: 000233843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10Cl2O2
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: -1647.04398924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3137 -1.2044 1.3082 2.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4671 -126.3810 -113.6470 -1.7773 9.2437 -5.6409

JOB |

Energies

Energy Value Units
SCF Done: -1647.04394311 Eh
Zero-point correction 0.205175 Eh
Thermal correction to Energy 0.222097 Eh
Thermal correction to Enthalpy 0.223041 Eh
Thermal correction to Gibbs Free Energy 0.157158 Eh
Sum of electronic and zero-point Energies -1646.838768 Eh
Sum of electronic and thermal Energies -1646.821847 Eh
Sum of electronic and thermal Enthalpies -1646.820902 Eh
Sum of electronic and thermal Free Energies -1646.886786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1470 -1.8495 -0.3878 2.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8326 -109.8920 -128.0935 -6.9106 2.7828 -2.9565

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