GENERAL INFO

Title: 000091692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 Cl 1 N 2 O 1
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: -1380.11529627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3886 -0.9908 -2.4576 3.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0263 -154.8929 -137.6723 6.6049 -0.6757 4.1736

JOB |

Energies

Energy Value Units
SCF Done: -1380.11529793 Eh
Zero-point correction 0.358952 Eh
Thermal correction to Energy 0.379908 Eh
Thermal correction to Enthalpy 0.380852 Eh
Thermal correction to Gibbs Free Energy 0.305683 Eh
Sum of electronic and zero-point Energies -1379.756346 Eh
Sum of electronic and thermal Energies -1379.735390 Eh
Sum of electronic and thermal Enthalpies -1379.734446 Eh
Sum of electronic and thermal Free Energies -1379.809615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5895 -1.9155 2.5557 3.5676

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3854 -136.0244 -138.6000 5.0550 4.7983 -0.4936

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