GENERAL INFO

Title: 000007206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 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: -1610.39873271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0974 3.7863 0.4387 5.5962

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7302 -119.6596 -114.3025 1.9474 0.1982 1.6808

JOB |

Energies

Energy Value Units
SCF Done: -1610.39873133 Eh
Zero-point correction 0.235372 Eh
Thermal correction to Energy 0.253902 Eh
Thermal correction to Enthalpy 0.254846 Eh
Thermal correction to Gibbs Free Energy 0.183748 Eh
Sum of electronic and zero-point Energies -1610.163360 Eh
Sum of electronic and thermal Energies -1610.144830 Eh
Sum of electronic and thermal Enthalpies -1610.143886 Eh
Sum of electronic and thermal Free Energies -1610.214983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1532 -3.7501 -0.0588 5.5961

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2990 -118.7343 -114.4737 -3.8634 0.1461 1.8695

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