GENERAL INFO

Title: 000205841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17ClN2O2
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: -1452.81164987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4925 -3.6221 -3.7878 5.2640

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6201 -156.1141 -151.7872 -13.6763 0.7192 -3.9410

JOB |

Energies

Energy Value Units
SCF Done: -1452.81173050 Eh
Zero-point correction 0.315697 Eh
Thermal correction to Energy 0.336683 Eh
Thermal correction to Enthalpy 0.337627 Eh
Thermal correction to Gibbs Free Energy 0.263523 Eh
Sum of electronic and zero-point Energies -1452.496034 Eh
Sum of electronic and thermal Energies -1452.475048 Eh
Sum of electronic and thermal Enthalpies -1452.474104 Eh
Sum of electronic and thermal Free Energies -1452.548208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7018 2.7394 4.4403 5.2643

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5662 -142.9611 -153.2977 18.0914 4.2779 -3.8578

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