GENERAL INFO

Title: 000199317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 2
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: -1455.25724636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2428 -3.3040 2.5395 4.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0773 -149.3688 -152.9087 3.6093 2.3928 1.1716

JOB |

Energies

Energy Value Units
SCF Done: -1455.25726140 Eh
Zero-point correction 0.359392 Eh
Thermal correction to Energy 0.382870 Eh
Thermal correction to Enthalpy 0.383815 Eh
Thermal correction to Gibbs Free Energy 0.304189 Eh
Sum of electronic and zero-point Energies -1454.897869 Eh
Sum of electronic and thermal Energies -1454.874391 Eh
Sum of electronic and thermal Enthalpies -1454.873447 Eh
Sum of electronic and thermal Free Energies -1454.953072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 4.1703 0.0605 4.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8513 -148.2925 -148.2194 3.2993 -6.6063 -2.3355

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