GENERAL INFO

Title: 000237101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144841
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16Cl2N2O4
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: -2252.77941564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0020 4.6205 4.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.1187 -207.9613 -203.3560 -34.9883 -0.0164 -0.0012

JOB |

Energies

Energy Value Units
SCF Done: -2252.77943822 Eh
Zero-point correction 0.346208 Eh
Thermal correction to Energy 0.372625 Eh
Thermal correction to Enthalpy 0.373569 Eh
Thermal correction to Gibbs Free Energy 0.287492 Eh
Sum of electronic and zero-point Energies -2252.433230 Eh
Sum of electronic and thermal Energies -2252.406813 Eh
Sum of electronic and thermal Enthalpies -2252.405869 Eh
Sum of electronic and thermal Free Energies -2252.491947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -4.6205 -0.0012 4.6205

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5031 -201.1243 -206.5769 0.0122 -35.6442 -0.0011

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