GENERAL INFO

Title: 000063610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41511
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 19 Cl 2 N 3 O 2
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: -2120.92848490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1687 1.8065 2.0750 3.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3817 -174.4366 -187.0629 -20.5039 1.4244 4.6646

JOB |

Energies

Energy Value Units
SCF Done: -2120.92843141 Eh
Zero-point correction 0.368278 Eh
Thermal correction to Energy 0.394964 Eh
Thermal correction to Enthalpy 0.395908 Eh
Thermal correction to Gibbs Free Energy 0.307001 Eh
Sum of electronic and zero-point Energies -2120.560153 Eh
Sum of electronic and thermal Energies -2120.533467 Eh
Sum of electronic and thermal Enthalpies -2120.532523 Eh
Sum of electronic and thermal Free Energies -2120.621431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4468 -0.9987 2.2990 3.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.7103 -163.9568 -185.9999 -14.1379 -0.7047 -3.9059

Report data Creative Commons License
This HTML file Creative Commons License