GENERAL INFO

Title: 000225294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12Cl2O3
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: -1609.17900145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3651 -0.1692 -0.8230 3.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4497 -110.7429 -112.1057 -0.6796 2.0360 2.0459

JOB |

Energies

Energy Value Units
SCF Done: -1609.17900739 Eh
Zero-point correction 0.211562 Eh
Thermal correction to Energy 0.229450 Eh
Thermal correction to Enthalpy 0.230394 Eh
Thermal correction to Gibbs Free Energy 0.161908 Eh
Sum of electronic and zero-point Energies -1608.967446 Eh
Sum of electronic and thermal Energies -1608.949557 Eh
Sum of electronic and thermal Enthalpies -1608.948613 Eh
Sum of electronic and thermal Free Energies -1609.017099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1345 0.8529 -1.2168 3.4689

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5872 -109.9745 -112.5736 -1.2607 2.1866 1.3831

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