GENERAL INFO

Title: 000227707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12Cl2O3
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: -1418.91392452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6658 -0.2540 1.0650 1.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1859 -84.9217 -90.7733 12.1817 16.8031 2.7440

JOB |

Energies

Energy Value Units
SCF Done: -1418.91388174 Eh
Zero-point correction 0.184537 Eh
Thermal correction to Energy 0.199265 Eh
Thermal correction to Enthalpy 0.200209 Eh
Thermal correction to Gibbs Free Energy 0.139463 Eh
Sum of electronic and zero-point Energies -1418.729345 Eh
Sum of electronic and thermal Energies -1418.714617 Eh
Sum of electronic and thermal Enthalpies -1418.713672 Eh
Sum of electronic and thermal Free Energies -1418.774418 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7829 -0.6797 0.7540 1.2819

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2461 -79.5269 -79.1282 -0.2223 8.5645 11.8500

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