GENERAL INFO

Title: 000060981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45208
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: -1610.40481193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7872 3.2028 -2.4343 5.5251

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5704 -119.0373 -112.9651 -2.6001 2.3815 -0.2038

JOB |

Energies

Energy Value Units
SCF Done: -1610.40480684 Eh
Zero-point correction 0.234801 Eh
Thermal correction to Energy 0.253279 Eh
Thermal correction to Enthalpy 0.254223 Eh
Thermal correction to Gibbs Free Energy 0.183578 Eh
Sum of electronic and zero-point Energies -1610.170006 Eh
Sum of electronic and thermal Energies -1610.151528 Eh
Sum of electronic and thermal Enthalpies -1610.150583 Eh
Sum of electronic and thermal Free Energies -1610.221229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8798 -3.8985 -0.5276 5.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1050 -117.2682 -114.1520 -5.6148 -0.7176 2.0430

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