GENERAL INFO

Title: 000206437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124038
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: -1450.68159615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6345 2.3075 0.6749 3.5666

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2015 -138.2463 -137.8231 6.0672 16.5430 9.8211

JOB |

Energies

Energy Value Units
SCF Done: -1450.68159027 Eh
Zero-point correction 0.286507 Eh
Thermal correction to Energy 0.306259 Eh
Thermal correction to Enthalpy 0.307203 Eh
Thermal correction to Gibbs Free Energy 0.235049 Eh
Sum of electronic and zero-point Energies -1450.395084 Eh
Sum of electronic and thermal Energies -1450.375332 Eh
Sum of electronic and thermal Enthalpies -1450.374387 Eh
Sum of electronic and thermal Free Energies -1450.446541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7204 2.1205 0.9082 3.5668

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2741 -139.6759 -135.5671 5.0800 17.2294 9.2307

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