GENERAL INFO

Title: 000094509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 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: -1531.66494891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2795 -1.3478 -1.4288 3.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0266 -109.9038 -103.6143 0.1568 10.3889 -0.5551

JOB |

Energies

Energy Value Units
SCF Done: -1531.66494162 Eh
Zero-point correction 0.165447 Eh
Thermal correction to Energy 0.179613 Eh
Thermal correction to Enthalpy 0.180557 Eh
Thermal correction to Gibbs Free Energy 0.122066 Eh
Sum of electronic and zero-point Energies -1531.499495 Eh
Sum of electronic and thermal Energies -1531.485328 Eh
Sum of electronic and thermal Enthalpies -1531.484384 Eh
Sum of electronic and thermal Free Energies -1531.542876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2918 -1.2504 -1.4878 3.8227

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9450 -109.6413 -103.4254 0.6725 11.1625 -0.7601

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