GENERAL INFO

Title: 000289241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21Cl2N3O2
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: -2007.95901063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4481 4.7980 -4.9290 7.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1844 -169.4868 -178.0726 -23.0128 14.8461 12.1697

JOB |

Energies

Energy Value Units
SCF Done: -2007.95899291 Eh
Zero-point correction 0.373242 Eh
Thermal correction to Energy 0.398014 Eh
Thermal correction to Enthalpy 0.398958 Eh
Thermal correction to Gibbs Free Energy 0.319328 Eh
Sum of electronic and zero-point Energies -2007.585751 Eh
Sum of electronic and thermal Energies -2007.560979 Eh
Sum of electronic and thermal Enthalpies -2007.560035 Eh
Sum of electronic and thermal Free Energies -2007.639665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3577 4.8479 4.9424 7.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2965 -169.5858 -177.0564 21.0339 12.0966 -11.8239

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