GENERAL INFO

Title: 000273176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H12Cl2O3
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: -1571.15223900 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6597 -1.3913 -0.7650 4.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1332 -118.8229 -102.2052 3.5601 -5.9915 -1.2353

JOB |

Energies

Energy Value Units
SCF Done: -1571.15227645 Eh
Zero-point correction 0.208903 Eh
Thermal correction to Energy 0.224635 Eh
Thermal correction to Enthalpy 0.225579 Eh
Thermal correction to Gibbs Free Energy 0.165363 Eh
Sum of electronic and zero-point Energies -1570.943374 Eh
Sum of electronic and thermal Energies -1570.927641 Eh
Sum of electronic and thermal Enthalpies -1570.926697 Eh
Sum of electronic and thermal Free Energies -1570.986914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2893 -1.9189 -1.4696 4.9234

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6804 -119.0127 -101.6568 1.1463 -6.0097 -3.0270

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