GENERAL INFO

Title: 000218614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H28ClFN2O3
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: -1786.50004474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7971 1.0909 4.7463 4.9349

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.3616 -198.3013 -179.6864 -15.6050 -6.9917 -1.5023

JOB |

Energies

Energy Value Units
SCF Done: -1786.49995939 Eh
Zero-point correction 0.468844 Eh
Thermal correction to Energy 0.498158 Eh
Thermal correction to Enthalpy 0.499102 Eh
Thermal correction to Gibbs Free Energy 0.400238 Eh
Sum of electronic and zero-point Energies -1786.031115 Eh
Sum of electronic and thermal Energies -1786.001802 Eh
Sum of electronic and thermal Enthalpies -1786.000858 Eh
Sum of electronic and thermal Free Energies -1786.099721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5632 3.8506 3.0351 4.9352

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.5437 -190.0859 -185.7418 -14.7622 6.1160 9.7671

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