GENERAL INFO

Title: 000276831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H12Cl4N2O4
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: -3094.06409240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -5.2776 0.0072 5.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2775 -248.4294 -214.4850 -0.0064 -2.2544 0.0568

JOB |

Energies

Energy Value Units
SCF Done: -3094.06409255 Eh
Zero-point correction 0.286638 Eh
Thermal correction to Energy 0.316118 Eh
Thermal correction to Enthalpy 0.317062 Eh
Thermal correction to Gibbs Free Energy 0.218106 Eh
Sum of electronic and zero-point Energies -3093.777454 Eh
Sum of electronic and thermal Energies -3093.747974 Eh
Sum of electronic and thermal Enthalpies -3093.747030 Eh
Sum of electronic and thermal Free Energies -3093.845987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -5.2776 -0.0009 5.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2788 -253.1100 -214.4836 -0.0022 -2.2557 0.0027

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