GENERAL INFO

Title: 000218650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26FN3O4
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: -1417.02293798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1927 -5.8863 -1.4493 6.0652

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9151 -197.6896 -171.4727 33.9900 -20.4733 3.3226

JOB |

Energies

Energy Value Units
SCF Done: -1417.02292637 Eh
Zero-point correction 0.447675 Eh
Thermal correction to Energy 0.476050 Eh
Thermal correction to Enthalpy 0.476994 Eh
Thermal correction to Gibbs Free Energy 0.381128 Eh
Sum of electronic and zero-point Energies -1416.575251 Eh
Sum of electronic and thermal Energies -1416.546877 Eh
Sum of electronic and thermal Enthalpies -1416.545932 Eh
Sum of electronic and thermal Free Energies -1416.641799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 -6.0634 -0.1406 6.0650

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.1244 -192.7954 -173.5515 -27.3227 -28.5850 -8.3148

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