GENERAL INFO

Title: 000101547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 2 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: -1456.98562451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0008 -1.1263 3.9702 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4367 -102.4925 -91.4216 -1.3856 -8.5552 -0.6315

JOB |

Energies

Energy Value Units
SCF Done: -1456.98561615 Eh
Zero-point correction 0.189186 Eh
Thermal correction to Energy 0.205159 Eh
Thermal correction to Enthalpy 0.206103 Eh
Thermal correction to Gibbs Free Energy 0.140531 Eh
Sum of electronic and zero-point Energies -1456.796430 Eh
Sum of electronic and thermal Energies -1456.780457 Eh
Sum of electronic and thermal Enthalpies -1456.779513 Eh
Sum of electronic and thermal Free Energies -1456.845085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9552 0.8517 -4.0714 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9450 -102.4216 -91.7965 2.9949 6.6806 0.8950

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