GENERAL INFO

Title: 000257147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20ClNO2
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: -1590.27024139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0108 0.4045 2.3109 2.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.1849 -162.8390 -163.5624 12.8160 16.1378 -1.1773

JOB |

Energies

Energy Value Units
SCF Done: -1590.27011512 Eh
Zero-point correction 0.373198 Eh
Thermal correction to Energy 0.397173 Eh
Thermal correction to Enthalpy 0.398118 Eh
Thermal correction to Gibbs Free Energy 0.316804 Eh
Sum of electronic and zero-point Energies -1589.896918 Eh
Sum of electronic and thermal Energies -1589.872942 Eh
Sum of electronic and thermal Enthalpies -1589.871997 Eh
Sum of electronic and thermal Free Energies -1589.953311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1282 0.5287 -2.2285 2.5532

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8420 -160.8412 -161.7407 -13.4921 14.1567 -0.6787

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