GENERAL INFO

Title: 000257493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161803
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H4Cl2N2O2
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: -1410.19908391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8921 0.7833 1.0130 7.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6935 -79.5667 -82.9143 3.9198 4.1417 3.5470

JOB |

Energies

Energy Value Units
SCF Done: -1410.19905799 Eh
Zero-point correction 0.094748 Eh
Thermal correction to Energy 0.106347 Eh
Thermal correction to Enthalpy 0.107291 Eh
Thermal correction to Gibbs Free Energy 0.056332 Eh
Sum of electronic and zero-point Energies -1410.104310 Eh
Sum of electronic and thermal Energies -1410.092711 Eh
Sum of electronic and thermal Enthalpies -1410.091767 Eh
Sum of electronic and thermal Free Energies -1410.142726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0815 3.3240 1.0522 7.0101

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3495 -78.3118 -82.7125 -0.2054 2.3672 4.9151

Report data Creative Commons License
This HTML file Creative Commons License