GENERAL INFO

Title: 000026173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17121
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: -1300.95153197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7505 -4.0963 0.0000 4.1645

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0309 -58.4967 -73.6749 2.5188 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1300.95161394 Eh
Zero-point correction 0.086627 Eh
Thermal correction to Energy 0.096045 Eh
Thermal correction to Enthalpy 0.096990 Eh
Thermal correction to Gibbs Free Energy 0.051545 Eh
Sum of electronic and zero-point Energies -1300.864987 Eh
Sum of electronic and thermal Energies -1300.855569 Eh
Sum of electronic and thermal Enthalpies -1300.854624 Eh
Sum of electronic and thermal Free Energies -1300.900069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4212 3.9146 0.0000 4.1646

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6397 -56.0308 -73.6757 -0.7682 0.0000 0.0000

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