GENERAL INFO

Title: 000156639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -1648.20123258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9668 3.2740 2.2176 4.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8929 -124.8157 -119.5821 5.8697 -6.4263 6.1049

JOB |

Energies

Energy Value Units
SCF Done: -1648.20120701 Eh
Zero-point correction 0.226780 Eh
Thermal correction to Energy 0.244649 Eh
Thermal correction to Enthalpy 0.245593 Eh
Thermal correction to Gibbs Free Energy 0.179163 Eh
Sum of electronic and zero-point Energies -1647.974427 Eh
Sum of electronic and thermal Energies -1647.956558 Eh
Sum of electronic and thermal Enthalpies -1647.955614 Eh
Sum of electronic and thermal Free Energies -1648.022044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4623 -2.9266 -2.2083 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7887 -121.8960 -120.1576 -6.0728 5.7875 6.4889

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