GENERAL INFO

Title: 000207049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 2 N 1 O 4
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: -2122.63068645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2649 -3.7041 -0.6048 3.9606

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1136 -166.9569 -176.9863 4.5120 -3.7198 -0.1610

JOB |

Energies

Energy Value Units
SCF Done: -2122.63064671 Eh
Zero-point correction 0.337237 Eh
Thermal correction to Energy 0.363710 Eh
Thermal correction to Enthalpy 0.364655 Eh
Thermal correction to Gibbs Free Energy 0.275342 Eh
Sum of electronic and zero-point Energies -2122.293409 Eh
Sum of electronic and thermal Energies -2122.266936 Eh
Sum of electronic and thermal Enthalpies -2122.265992 Eh
Sum of electronic and thermal Free Energies -2122.355304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4573 -3.7958 1.0342 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9526 -169.5798 -176.9628 -1.4098 -1.2484 -2.2392

Report data Creative Commons License
This HTML file Creative Commons License