GENERAL INFO

Title: 000258228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14Cl2O3
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: -1724.54862382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0945 2.8115 0.2256 3.5131

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1027 -129.5323 -131.1874 -0.0251 -6.0241 5.1528

JOB |

Energies

Energy Value Units
SCF Done: -1724.54859170 Eh
Zero-point correction 0.254934 Eh
Thermal correction to Energy 0.273828 Eh
Thermal correction to Enthalpy 0.274773 Eh
Thermal correction to Gibbs Free Energy 0.203873 Eh
Sum of electronic and zero-point Energies -1724.293658 Eh
Sum of electronic and thermal Energies -1724.274763 Eh
Sum of electronic and thermal Enthalpies -1724.273819 Eh
Sum of electronic and thermal Free Energies -1724.344719 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5214 -2.0891 1.2711 3.5125

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2680 -129.4007 -125.6139 0.0578 6.3734 -3.7398

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