GENERAL INFO

Title: 000226316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146753
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClO4
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: -1146.47007081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0416 1.0800 -1.1557 3.4283

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2692 -93.5424 -96.1733 -5.1832 -3.9083 -3.5487

JOB |

Energies

Energy Value Units
SCF Done: -1146.47006245 Eh
Zero-point correction 0.170290 Eh
Thermal correction to Energy 0.185275 Eh
Thermal correction to Enthalpy 0.186219 Eh
Thermal correction to Gibbs Free Energy 0.126719 Eh
Sum of electronic and zero-point Energies -1146.299773 Eh
Sum of electronic and thermal Energies -1146.284788 Eh
Sum of electronic and thermal Enthalpies -1146.283843 Eh
Sum of electronic and thermal Free Energies -1146.343343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0648 1.1356 1.0349 3.4284

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7606 -93.4066 -96.6084 4.6702 -3.0697 3.8575

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