GENERAL INFO

Title: 000276834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14Cl2N2O4
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: -2175.30997778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0019 -7.1395 0.0041 7.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.5651 -218.5299 -188.3561 0.0123 -0.5931 0.0186

JOB |

Energies

Energy Value Units
SCF Done: -2175.30998930 Eh
Zero-point correction 0.306184 Eh
Thermal correction to Energy 0.332816 Eh
Thermal correction to Enthalpy 0.333760 Eh
Thermal correction to Gibbs Free Energy 0.243358 Eh
Sum of electronic and zero-point Energies -2175.003805 Eh
Sum of electronic and thermal Energies -2174.977173 Eh
Sum of electronic and thermal Enthalpies -2174.976229 Eh
Sum of electronic and thermal Free Energies -2175.066632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0035 -7.1395 0.0022 7.1395

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.4764 -221.8873 -188.4448 0.0125 -1.4619 0.0098

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