GENERAL INFO

Title: 000220626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19Cl2NO2
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: -1897.37225773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9819 1.3686 0.2332 3.2893

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2348 -156.4187 -159.9436 -1.2272 -1.6715 4.6078

JOB |

Energies

Energy Value Units
SCF Done: -1897.37222416 Eh
Zero-point correction 0.338232 Eh
Thermal correction to Energy 0.362831 Eh
Thermal correction to Enthalpy 0.363775 Eh
Thermal correction to Gibbs Free Energy 0.280163 Eh
Sum of electronic and zero-point Energies -1897.033992 Eh
Sum of electronic and thermal Energies -1897.009393 Eh
Sum of electronic and thermal Enthalpies -1897.008449 Eh
Sum of electronic and thermal Free Energies -1897.092061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8970 1.5504 -0.1361 3.2886

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5153 -155.8229 -159.7304 1.4644 -2.0731 -4.8837

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