GENERAL INFO

Title: 000212749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17ClN2O3
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: -1680.24337205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1257 -2.0715 0.0186 2.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6601 -189.6593 -158.8284 -5.6115 2.0932 -9.3287

JOB |

Energies

Energy Value Units
SCF Done: -1680.24329031 Eh
Zero-point correction 0.342670 Eh
Thermal correction to Energy 0.367078 Eh
Thermal correction to Enthalpy 0.368022 Eh
Thermal correction to Gibbs Free Energy 0.283852 Eh
Sum of electronic and zero-point Energies -1679.900620 Eh
Sum of electronic and thermal Energies -1679.876212 Eh
Sum of electronic and thermal Enthalpies -1679.875268 Eh
Sum of electronic and thermal Free Energies -1679.959438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5150 -1.2932 -1.2605 2.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4481 -166.0424 -179.9508 -6.8984 -6.5086 -16.1775

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