GENERAL INFO

Title: 000069101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 2 O 2
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: -1300.94602355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2322 -2.8049 0.0000 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7307 -65.4648 -73.7219 11.6635 0.0006 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1300.94603860 Eh
Zero-point correction 0.086504 Eh
Thermal correction to Energy 0.095892 Eh
Thermal correction to Enthalpy 0.096837 Eh
Thermal correction to Gibbs Free Energy 0.051594 Eh
Sum of electronic and zero-point Energies -1300.859535 Eh
Sum of electronic and thermal Energies -1300.850146 Eh
Sum of electronic and thermal Enthalpies -1300.849202 Eh
Sum of electronic and thermal Free Energies -1300.894445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3847 2.7881 0.0000 2.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4398 -64.2621 -73.7217 -11.9359 -0.0006 0.0000

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