GENERAL INFO

Title: 000244269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22ClN3O
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: -1435.37232177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0839 -1.2934 3.1071 3.9585

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3295 -145.4716 -137.9745 8.6201 13.9504 -0.4288

JOB |

Energies

Energy Value Units
SCF Done: -1435.37232333 Eh
Zero-point correction 0.375052 Eh
Thermal correction to Energy 0.396923 Eh
Thermal correction to Enthalpy 0.397867 Eh
Thermal correction to Gibbs Free Energy 0.321401 Eh
Sum of electronic and zero-point Energies -1434.997271 Eh
Sum of electronic and thermal Energies -1434.975400 Eh
Sum of electronic and thermal Enthalpies -1434.974456 Eh
Sum of electronic and thermal Free Energies -1435.050922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0645 2.1545 2.6022 3.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.9913 -143.4077 -136.1411 -0.2926 -10.9807 1.3499

Report data Creative Commons License
This HTML file Creative Commons License