GENERAL INFO

Title: 000291005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182228
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: -1647.04646797 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1509 -0.1903 -0.2328 0.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9393 -109.6572 -124.7922 -6.1796 0.3007 -1.2972

JOB |

Energies

Energy Value Units
SCF Done: -1647.04646780 Eh
Zero-point correction 0.205437 Eh
Thermal correction to Energy 0.222215 Eh
Thermal correction to Enthalpy 0.223159 Eh
Thermal correction to Gibbs Free Energy 0.158082 Eh
Sum of electronic and zero-point Energies -1646.841031 Eh
Sum of electronic and thermal Energies -1646.824253 Eh
Sum of electronic and thermal Enthalpies -1646.823309 Eh
Sum of electronic and thermal Free Energies -1646.888385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1380 -0.1292 0.2785 0.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5457 -110.2653 -124.6006 6.8953 -2.1092 -2.1895

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