GENERAL INFO

Title: 000250486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10Cl2O2
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: -1609.00356716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5603 0.1652 -0.0004 0.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4879 -123.8400 -111.1307 1.6214 0.0005 0.0042

JOB |

Energies

Energy Value Units
SCF Done: -1609.00357061 Eh
Zero-point correction 0.200107 Eh
Thermal correction to Energy 0.215370 Eh
Thermal correction to Enthalpy 0.216314 Eh
Thermal correction to Gibbs Free Energy 0.153755 Eh
Sum of electronic and zero-point Energies -1608.803464 Eh
Sum of electronic and thermal Energies -1608.788201 Eh
Sum of electronic and thermal Enthalpies -1608.787257 Eh
Sum of electronic and thermal Free Energies -1608.849815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5618 0.1600 0.0004 0.5842

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4747 -123.7869 -111.1306 -1.8075 0.0005 -0.0041

Report data Creative Commons License
This HTML file Creative Commons License