GENERAL INFO

Title: 000188410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 O 3
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: -1073.70962813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7833 -2.2219 1.8374 5.5850

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6831 -91.7315 -88.9308 0.9636 1.1060 -5.6357

JOB |

Energies

Energy Value Units
SCF Done: -1073.70964350 Eh
Zero-point correction 0.212150 Eh
Thermal correction to Energy 0.227054 Eh
Thermal correction to Enthalpy 0.227998 Eh
Thermal correction to Gibbs Free Energy 0.167952 Eh
Sum of electronic and zero-point Energies -1073.497493 Eh
Sum of electronic and thermal Energies -1073.482590 Eh
Sum of electronic and thermal Enthalpies -1073.481645 Eh
Sum of electronic and thermal Free Energies -1073.541692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7291 -2.9695 0.0934 5.5849

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2921 -82.2589 -95.9647 2.0459 2.9760 1.2567

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