GENERAL INFO

Title: 000226215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2O2
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: -1838.53815362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2724 -1.8834 -3.1609 3.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8732 -142.2017 -147.8505 5.3553 -0.7092 -0.9843

JOB |

Energies

Energy Value Units
SCF Done: -1838.53817025 Eh
Zero-point correction 0.257751 Eh
Thermal correction to Energy 0.277386 Eh
Thermal correction to Enthalpy 0.278330 Eh
Thermal correction to Gibbs Free Energy 0.207429 Eh
Sum of electronic and zero-point Energies -1838.280420 Eh
Sum of electronic and thermal Energies -1838.260785 Eh
Sum of electronic and thermal Enthalpies -1838.259840 Eh
Sum of electronic and thermal Free Energies -1838.330741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3377 2.0145 3.0509 3.8930

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8037 -142.2735 -147.2736 -7.9124 2.0349 0.0095

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