GENERAL INFO

Title: 000248379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150611
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: -1609.19236832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7921 -0.6050 -0.7981 3.9221

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8739 -107.1629 -112.8645 7.2333 1.6148 4.9681

JOB |

Energies

Energy Value Units
SCF Done: -1609.19233963 Eh
Zero-point correction 0.212694 Eh
Thermal correction to Energy 0.230369 Eh
Thermal correction to Enthalpy 0.231313 Eh
Thermal correction to Gibbs Free Energy 0.163165 Eh
Sum of electronic and zero-point Energies -1608.979646 Eh
Sum of electronic and thermal Energies -1608.961971 Eh
Sum of electronic and thermal Enthalpies -1608.961026 Eh
Sum of electronic and thermal Free Energies -1609.029175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8742 0.6077 -0.0913 3.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6861 -105.9587 -114.7966 -7.7927 3.7087 -2.2648

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