GENERAL INFO

Title: 000280961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176270
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H10Cl4O4
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: -2907.54134047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0060 -4.0988 4.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7407 -192.9557 -184.3598 1.2334 0.0040 -0.0238

JOB |

Energies

Energy Value Units
SCF Done: -2907.54133724 Eh
Zero-point correction 0.243871 Eh
Thermal correction to Energy 0.269526 Eh
Thermal correction to Enthalpy 0.270471 Eh
Thermal correction to Gibbs Free Energy 0.179749 Eh
Sum of electronic and zero-point Energies -2907.297466 Eh
Sum of electronic and thermal Energies -2907.271811 Eh
Sum of electronic and thermal Enthalpies -2907.270867 Eh
Sum of electronic and thermal Free Energies -2907.361589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0222 4.0987 4.0988

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7121 -192.9839 -182.1407 -0.3792 -0.0037 -0.0720

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