GENERAL INFO

Title: 000044579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28680
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: -1380.10351654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3182 -1.5957 -0.8604 2.2414

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2453 -151.8431 -141.4810 -3.4246 -11.0896 1.4784

JOB |

Energies

Energy Value Units
SCF Done: -1380.10350699 Eh
Zero-point correction 0.358982 Eh
Thermal correction to Energy 0.379645 Eh
Thermal correction to Enthalpy 0.380589 Eh
Thermal correction to Gibbs Free Energy 0.305761 Eh
Sum of electronic and zero-point Energies -1379.744525 Eh
Sum of electronic and thermal Energies -1379.723862 Eh
Sum of electronic and thermal Enthalpies -1379.722918 Eh
Sum of electronic and thermal Free Energies -1379.797746 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2509 1.5709 0.9949 2.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6648 -152.6183 -141.0000 1.3824 11.1279 -0.1485

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