GENERAL INFO

Title: 000291858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181659
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H8Cl4O7
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: -3131.77010874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7975 8.5349 0.1284 8.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.4333 -216.4359 -201.5880 -16.5727 -2.8815 5.1683

JOB |

Energies

Energy Value Units
SCF Done: -3131.77008919 Eh
Zero-point correction 0.232856 Eh
Thermal correction to Energy 0.261146 Eh
Thermal correction to Enthalpy 0.262090 Eh
Thermal correction to Gibbs Free Energy 0.172003 Eh
Sum of electronic and zero-point Energies -3131.537233 Eh
Sum of electronic and thermal Energies -3131.508943 Eh
Sum of electronic and thermal Enthalpies -3131.507999 Eh
Sum of electronic and thermal Free Energies -3131.598086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1733 -8.1339 2.1124 8.9829

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.2865 -217.8157 -199.9156 -20.2816 7.6959 -2.0085

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