GENERAL INFO

Title: 000274834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl2O4
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: -1989.93726747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0003 0.7812 0.7812

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1579 -170.7104 -163.0030 4.2531 -0.0005 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -1989.93725178 Eh
Zero-point correction 0.285316 Eh
Thermal correction to Energy 0.309182 Eh
Thermal correction to Enthalpy 0.310127 Eh
Thermal correction to Gibbs Free Energy 0.225049 Eh
Sum of electronic and zero-point Energies -1989.651936 Eh
Sum of electronic and thermal Energies -1989.628069 Eh
Sum of electronic and thermal Enthalpies -1989.627125 Eh
Sum of electronic and thermal Free Energies -1989.712203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.7811 0.7811

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3342 -170.5352 -163.3025 5.1204 0.0003 0.0005

Report data Creative Commons License
This HTML file Creative Commons License