GENERAL INFO

Title: 000115945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93676
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1456.37091093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2136 -1.4929 0.1246 4.4719

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1347 -134.8427 -152.2373 -11.5772 -0.0783 -2.4139

JOB |

Energies

Energy Value Units
SCF Done: -1456.37086328 Eh
Zero-point correction 0.382574 Eh
Thermal correction to Energy 0.406032 Eh
Thermal correction to Enthalpy 0.406976 Eh
Thermal correction to Gibbs Free Energy 0.326498 Eh
Sum of electronic and zero-point Energies -1455.988289 Eh
Sum of electronic and thermal Energies -1455.964831 Eh
Sum of electronic and thermal Enthalpies -1455.963887 Eh
Sum of electronic and thermal Free Energies -1456.044365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2322 -1.4173 0.2774 4.4718

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7619 -134.7564 -151.8027 -10.1788 0.9792 -3.5946

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