GENERAL INFO

Title: 000223331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131892
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: -1988.83224699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0034 0.0001 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7596 -168.2475 -153.9540 0.0194 -0.9216 -0.2116

JOB |

Energies

Energy Value Units
SCF Done: -1988.83232236 Eh
Zero-point correction 0.264501 Eh
Thermal correction to Energy 0.287002 Eh
Thermal correction to Enthalpy 0.287946 Eh
Thermal correction to Gibbs Free Energy 0.207669 Eh
Sum of electronic and zero-point Energies -1988.567821 Eh
Sum of electronic and thermal Energies -1988.545320 Eh
Sum of electronic and thermal Enthalpies -1988.544376 Eh
Sum of electronic and thermal Free Energies -1988.624653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0016 -0.0002 -0.0033 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6761 -154.0325 -168.2514 1.4107 0.0084 0.0216

Report data Creative Commons License
This HTML file Creative Commons License