GENERAL INFO

Title: 000119236
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 Cl 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1606.39558964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0230 0.1491 -0.0947 3.0282

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7451 -72.8562 -64.3872 -0.2108 0.3172 -0.1959

JOB |

Energies

Energy Value Units
SCF Done: -1606.39558712 Eh
Zero-point correction 0.017915 Eh
Thermal correction to Energy 0.024941 Eh
Thermal correction to Enthalpy 0.025885 Eh
Thermal correction to Gibbs Free Energy -0.014758 Eh
Sum of electronic and zero-point Energies -1606.377672 Eh
Sum of electronic and thermal Energies -1606.370646 Eh
Sum of electronic and thermal Enthalpies -1606.369702 Eh
Sum of electronic and thermal Free Energies -1606.410345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1389 -0.0213 0.5036 5.1636

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2749 -72.8504 -64.5058 -0.0417 1.4397 0.0133

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