GENERAL INFO

Title: 000216371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H19ClN2O
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: -1569.16796776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8993 -1.7094 0.3288 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2491 -170.2736 -166.4819 -0.6153 -6.0750 13.8598

JOB |

Energies

Energy Value Units
SCF Done: -1569.16790724 Eh
Zero-point correction 0.363364 Eh
Thermal correction to Energy 0.387156 Eh
Thermal correction to Enthalpy 0.388101 Eh
Thermal correction to Gibbs Free Energy 0.307814 Eh
Sum of electronic and zero-point Energies -1568.804543 Eh
Sum of electronic and thermal Energies -1568.780751 Eh
Sum of electronic and thermal Enthalpies -1568.779807 Eh
Sum of electronic and thermal Free Energies -1568.860093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9018 -1.7330 -0.0273 5.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1503 -164.5734 -163.4641 -10.3514 12.6758 6.4559

Report data Creative Commons License
This HTML file Creative Commons License