GENERAL INFO

Title: 000276833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174449
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: -2175.30782750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 -7.5778 -0.0051 7.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3212 -212.9838 -191.8581 0.0188 -3.0860 -0.0356

JOB |

Energies

Energy Value Units
SCF Done: -2175.30782704 Eh
Zero-point correction 0.306209 Eh
Thermal correction to Energy 0.333017 Eh
Thermal correction to Enthalpy 0.333961 Eh
Thermal correction to Gibbs Free Energy 0.241534 Eh
Sum of electronic and zero-point Energies -2175.001618 Eh
Sum of electronic and thermal Energies -2174.974810 Eh
Sum of electronic and thermal Enthalpies -2174.973866 Eh
Sum of electronic and thermal Free Energies -2175.066293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -7.5778 -0.0054 7.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3163 -215.5793 -191.8628 -0.0167 -3.0516 0.0041

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