GENERAL INFO

Title: 000242107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H22Cl2N2O3
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: -2029.01579279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5070 2.6595 0.5508 3.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.0310 -158.5869 -173.3029 -8.7038 -0.1117 9.8822

JOB |

Energies

Energy Value Units
SCF Done: -2029.01578810 Eh
Zero-point correction 0.381693 Eh
Thermal correction to Energy 0.409640 Eh
Thermal correction to Enthalpy 0.410584 Eh
Thermal correction to Gibbs Free Energy 0.318279 Eh
Sum of electronic and zero-point Energies -2028.634095 Eh
Sum of electronic and thermal Energies -2028.606148 Eh
Sum of electronic and thermal Enthalpies -2028.605204 Eh
Sum of electronic and thermal Free Energies -2028.697509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5397 -2.6466 -0.5213 3.1060

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.1341 -157.1877 -173.7059 9.6387 0.4705 9.4094

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