GENERAL INFO

Title: 000244213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8Cl4O2
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: -2565.81094030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8137 2.9645 -0.5147 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3960 -142.1625 -155.5077 -11.8599 2.2224 -4.4940

JOB |

Energies

Energy Value Units
SCF Done: -2565.81092392 Eh
Zero-point correction 0.187275 Eh
Thermal correction to Energy 0.205894 Eh
Thermal correction to Enthalpy 0.206838 Eh
Thermal correction to Gibbs Free Energy 0.138225 Eh
Sum of electronic and zero-point Energies -2565.623648 Eh
Sum of electronic and thermal Energies -2565.605030 Eh
Sum of electronic and thermal Enthalpies -2565.604086 Eh
Sum of electronic and thermal Free Energies -2565.672699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8330 -2.9726 -0.4301 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.6183 -141.5388 -155.7000 -11.8743 -1.9015 4.2726

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