GENERAL INFO

Title: 000286719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2O4
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: -1988.82986568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0005 0.0021 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8756 -151.6025 -168.2545 10.6053 -0.0146 -0.0266

JOB |

Energies

Energy Value Units
SCF Done: -1988.82984820 Eh
Zero-point correction 0.264368 Eh
Thermal correction to Energy 0.286928 Eh
Thermal correction to Enthalpy 0.287872 Eh
Thermal correction to Gibbs Free Energy 0.206683 Eh
Sum of electronic and zero-point Energies -1988.565480 Eh
Sum of electronic and thermal Energies -1988.542920 Eh
Sum of electronic and thermal Enthalpies -1988.541976 Eh
Sum of electronic and thermal Free Energies -1988.623165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0020 0.0005 0.0021 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6572 -151.8201 -168.2545 11.0281 0.0065 -0.0056

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