GENERAL INFO

Title: 000226812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10Cl2O3
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: -1531.90083384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3088 -0.0225 -2.0913 3.9144

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3072 -104.8513 -102.5487 -4.3113 9.4347 0.1980

JOB |

Energies

Energy Value Units
SCF Done: -1531.90077505 Eh
Zero-point correction 0.180413 Eh
Thermal correction to Energy 0.194765 Eh
Thermal correction to Enthalpy 0.195709 Eh
Thermal correction to Gibbs Free Energy 0.135273 Eh
Sum of electronic and zero-point Energies -1531.720362 Eh
Sum of electronic and thermal Energies -1531.706010 Eh
Sum of electronic and thermal Enthalpies -1531.705066 Eh
Sum of electronic and thermal Free Energies -1531.765502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2320 -0.3347 2.1821 3.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1177 -104.6898 -101.6289 3.2855 10.1100 0.2233

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