GENERAL INFO

Title: 000076193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 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: -1378.27100994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5560 -2.7616 0.0998 3.7643

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6227 -82.3796 -83.8648 -3.8880 0.2900 -0.1715

JOB |

Energies

Energy Value Units
SCF Done: -1378.27102045 Eh
Zero-point correction 0.120427 Eh
Thermal correction to Energy 0.132150 Eh
Thermal correction to Enthalpy 0.133094 Eh
Thermal correction to Gibbs Free Energy 0.080872 Eh
Sum of electronic and zero-point Energies -1378.150593 Eh
Sum of electronic and thermal Energies -1378.138870 Eh
Sum of electronic and thermal Enthalpies -1378.137926 Eh
Sum of electronic and thermal Free Energies -1378.190148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6553 -2.6680 0.0048 3.7642

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5963 -82.2432 -83.8784 -5.2896 0.0241 0.0108

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