GENERAL INFO

Title: 000142171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 Cl 2 O 2
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: -1343.79307815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0124 0.8195 1.9022 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1422 -81.8206 -82.7273 -1.5949 -4.0498 -1.6189

JOB |

Energies

Energy Value Units
SCF Done: -1343.79310808 Eh
Zero-point correction 0.180765 Eh
Thermal correction to Energy 0.194426 Eh
Thermal correction to Enthalpy 0.195370 Eh
Thermal correction to Gibbs Free Energy 0.137098 Eh
Sum of electronic and zero-point Energies -1343.612344 Eh
Sum of electronic and thermal Energies -1343.598682 Eh
Sum of electronic and thermal Enthalpies -1343.597738 Eh
Sum of electronic and thermal Free Energies -1343.656010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9446 0.0971 -2.1956 4.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1890 -80.8228 -84.0857 -0.0537 -3.1224 0.9224

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