GENERAL INFO

Title: 000227558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8Cl2O3
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: -1530.68032245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0125 1.1360 0.1247 2.3144

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5283 -92.5298 -107.2507 1.9781 -3.4817 2.4487

JOB |

Energies

Energy Value Units
SCF Done: -1530.68027801 Eh
Zero-point correction 0.156101 Eh
Thermal correction to Energy 0.171184 Eh
Thermal correction to Enthalpy 0.172129 Eh
Thermal correction to Gibbs Free Energy 0.109617 Eh
Sum of electronic and zero-point Energies -1530.524177 Eh
Sum of electronic and thermal Energies -1530.509094 Eh
Sum of electronic and thermal Enthalpies -1530.508149 Eh
Sum of electronic and thermal Free Energies -1530.570661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9937 -1.1736 -0.0531 2.3141

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0175 -91.8239 -107.7100 0.6690 3.4321 -0.3816

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