GENERAL INFO

Title: 000280669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H6Cl2O2
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: -1530.45699176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8742 -0.9865 -0.9799 2.3337

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7403 -107.8578 -109.2689 -3.8256 -4.3979 -1.8033

JOB |

Energies

Energy Value Units
SCF Done: -1530.45698361 Eh
Zero-point correction 0.143123 Eh
Thermal correction to Energy 0.156736 Eh
Thermal correction to Enthalpy 0.157681 Eh
Thermal correction to Gibbs Free Energy 0.101139 Eh
Sum of electronic and zero-point Energies -1530.313860 Eh
Sum of electronic and thermal Energies -1530.300247 Eh
Sum of electronic and thermal Enthalpies -1530.299303 Eh
Sum of electronic and thermal Free Energies -1530.355845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0364 -1.1385 -0.0028 2.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4481 -111.6079 -106.6545 5.5617 0.0437 -0.0257

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