GENERAL INFO

Title: 000253434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155821
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: -1988.83181643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0058 -1.0940 0.6255 1.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6010 -163.7806 -166.9178 -0.0859 -0.1403 -2.4019

JOB |

Energies

Energy Value Units
SCF Done: -1988.83183639 Eh
Zero-point correction 0.264559 Eh
Thermal correction to Energy 0.287055 Eh
Thermal correction to Enthalpy 0.287999 Eh
Thermal correction to Gibbs Free Energy 0.207205 Eh
Sum of electronic and zero-point Energies -1988.567277 Eh
Sum of electronic and thermal Energies -1988.544781 Eh
Sum of electronic and thermal Enthalpies -1988.543837 Eh
Sum of electronic and thermal Free Energies -1988.624632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 1.2598 -0.0214 1.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6138 -163.2582 -168.2121 0.0082 0.2518 0.1188

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