GENERAL INFO

Title: 000291991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15ClN2O3
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: -1450.59454378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.5582 -3.8890 2.0416 13.3042

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1364 -143.8066 -146.8809 22.9281 -16.6449 1.2138

JOB |

Energies

Energy Value Units
SCF Done: -1450.59456110 Eh
Zero-point correction 0.283781 Eh
Thermal correction to Energy 0.305579 Eh
Thermal correction to Enthalpy 0.306523 Eh
Thermal correction to Gibbs Free Energy 0.228878 Eh
Sum of electronic and zero-point Energies -1450.310781 Eh
Sum of electronic and thermal Energies -1450.288982 Eh
Sum of electronic and thermal Enthalpies -1450.288038 Eh
Sum of electronic and thermal Free Energies -1450.365683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.3326 -4.9896 0.1476 13.3046

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0188 -141.5748 -144.6181 29.5585 0.0902 0.2093

Report data Creative Commons License
This HTML file Creative Commons License