GENERAL INFO

Title: 000286708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14Cl4O
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: -2684.49166966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2132 0.8768 -4.3753 4.4674

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1726 -176.8600 -176.8982 -1.5993 -1.3112 1.2186

JOB |

Energies

Energy Value Units
SCF Done: -2684.49165787 Eh
Zero-point correction 0.277839 Eh
Thermal correction to Energy 0.300864 Eh
Thermal correction to Enthalpy 0.301808 Eh
Thermal correction to Gibbs Free Energy 0.221688 Eh
Sum of electronic and zero-point Energies -2684.213819 Eh
Sum of electronic and thermal Energies -2684.190794 Eh
Sum of electronic and thermal Enthalpies -2684.189850 Eh
Sum of electronic and thermal Free Energies -2684.269969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1446 0.5856 -4.4266 4.4675

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0989 -176.7901 -176.7637 -0.3267 -0.1285 1.3042

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