GENERAL INFO

Title: 000292388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H12Cl2O4
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: -1988.78151366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7213 4.8796 3.9677 8.5022

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4158 -153.0458 -162.7540 16.4584 -0.7239 -3.8885

JOB |

Energies

Energy Value Units
SCF Done: -1988.78157529 Eh
Zero-point correction 0.264902 Eh
Thermal correction to Energy 0.286854 Eh
Thermal correction to Enthalpy 0.287799 Eh
Thermal correction to Gibbs Free Energy 0.211135 Eh
Sum of electronic and zero-point Energies -1988.516673 Eh
Sum of electronic and thermal Energies -1988.494721 Eh
Sum of electronic and thermal Enthalpies -1988.493777 Eh
Sum of electronic and thermal Free Energies -1988.570440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8694 5.6575 -4.0707 8.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.0297 -158.9952 -161.8650 -26.4673 1.4456 4.0137

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