GENERAL INFO

Title: 000264458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13ClO2
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: -1379.15894660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7466 0.0166 -2.8422 2.9387

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1761 -119.4473 -136.7922 -0.0744 0.0217 0.1132

JOB |

Energies

Energy Value Units
SCF Done: -1379.15898754 Eh
Zero-point correction 0.267666 Eh
Thermal correction to Energy 0.285906 Eh
Thermal correction to Enthalpy 0.286850 Eh
Thermal correction to Gibbs Free Energy 0.219858 Eh
Sum of electronic and zero-point Energies -1378.891322 Eh
Sum of electronic and thermal Energies -1378.873081 Eh
Sum of electronic and thermal Enthalpies -1378.872137 Eh
Sum of electronic and thermal Free Energies -1378.939129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9495 0.0002 2.7807 2.9383

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4240 -119.4452 -136.5544 0.0393 -2.3798 0.0343

Report data Creative Commons License
This HTML file Creative Commons License