GENERAL INFO

Title: 000226319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146750
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: -1607.07944199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7374 -0.2099 0.2643 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9473 -112.3612 -115.6153 3.7693 -5.0853 1.3747

JOB |

Energies

Energy Value Units
SCF Done: -1607.07947763 Eh
Zero-point correction 0.185180 Eh
Thermal correction to Energy 0.201386 Eh
Thermal correction to Enthalpy 0.202330 Eh
Thermal correction to Gibbs Free Energy 0.138176 Eh
Sum of electronic and zero-point Energies -1606.894298 Eh
Sum of electronic and thermal Energies -1606.878092 Eh
Sum of electronic and thermal Enthalpies -1606.877147 Eh
Sum of electronic and thermal Free Energies -1606.941301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7358 0.1709 0.3107 3.7526

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6934 -113.3454 -114.5798 4.4801 5.1800 -1.9286

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