GENERAL INFO

Title: 000213947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21ClN2O2
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: -1645.50703992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6584 -0.4420 -2.3438 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0294 -167.7753 -187.8775 13.6523 -1.9835 -15.4288

JOB |

Energies

Energy Value Units
SCF Done: -1645.50691151 Eh
Zero-point correction 0.390380 Eh
Thermal correction to Energy 0.415436 Eh
Thermal correction to Enthalpy 0.416380 Eh
Thermal correction to Gibbs Free Energy 0.330523 Eh
Sum of electronic and zero-point Energies -1645.116532 Eh
Sum of electronic and thermal Energies -1645.091476 Eh
Sum of electronic and thermal Enthalpies -1645.090532 Eh
Sum of electronic and thermal Free Energies -1645.176388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8456 0.6128 -2.2434 2.4746

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5609 -169.2544 -185.8826 14.6845 0.7217 16.2898

Report data Creative Commons License
This HTML file Creative Commons License