GENERAL INFO

Title: 000226375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H20Cl2N2O4
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: -2141.05567609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5592 0.3937 -0.6098 1.7199

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2196 -178.8673 -177.0009 1.9659 16.7870 2.4719

JOB |

Energies

Energy Value Units
SCF Done: -2141.05574998 Eh
Zero-point correction 0.371820 Eh
Thermal correction to Energy 0.399186 Eh
Thermal correction to Enthalpy 0.400130 Eh
Thermal correction to Gibbs Free Energy 0.309751 Eh
Sum of electronic and zero-point Energies -2140.683930 Eh
Sum of electronic and thermal Energies -2140.656564 Eh
Sum of electronic and thermal Enthalpies -2140.655620 Eh
Sum of electronic and thermal Free Energies -2140.745998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6047 -0.0866 0.6159 1.7210

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5444 -179.9841 -178.0637 -2.2054 -17.7303 -2.5302

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