GENERAL INFO

Title: 000263225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167817
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2O2
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: -1534.06783339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1234 -0.2388 0.3147 1.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9376 -107.4162 -105.9643 5.5946 2.6651 -5.7271

JOB |

Energies

Energy Value Units
SCF Done: -1534.06776371 Eh
Zero-point correction 0.206847 Eh
Thermal correction to Energy 0.224250 Eh
Thermal correction to Enthalpy 0.225195 Eh
Thermal correction to Gibbs Free Energy 0.159587 Eh
Sum of electronic and zero-point Energies -1533.860917 Eh
Sum of electronic and thermal Energies -1533.843513 Eh
Sum of electronic and thermal Enthalpies -1533.842569 Eh
Sum of electronic and thermal Free Energies -1533.908177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0952 -0.1299 -0.4494 1.1909

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3024 -111.3105 -101.0839 -7.2445 1.3177 0.1398

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