GENERAL INFO

Title: 000274837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O4
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: -1606.99966705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5386 -123.9316 -104.1785 4.6772 -0.0005 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1606.99964882 Eh
Zero-point correction 0.181866 Eh
Thermal correction to Energy 0.199241 Eh
Thermal correction to Enthalpy 0.200186 Eh
Thermal correction to Gibbs Free Energy 0.134799 Eh
Sum of electronic and zero-point Energies -1606.817783 Eh
Sum of electronic and thermal Energies -1606.800407 Eh
Sum of electronic and thermal Enthalpies -1606.799463 Eh
Sum of electronic and thermal Free Energies -1606.864849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5799 -122.8901 -104.1780 -8.1894 0.0007 0.0028

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