GENERAL INFO

Title: 000219067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24FN3O2
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: -1189.51312276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9182 -1.9931 2.0470 4.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.4448 -159.3660 -161.5466 11.3912 -7.2375 7.1039

JOB |

Energies

Energy Value Units
SCF Done: -1189.51305545 Eh
Zero-point correction 0.405368 Eh
Thermal correction to Energy 0.430452 Eh
Thermal correction to Enthalpy 0.431396 Eh
Thermal correction to Gibbs Free Energy 0.345712 Eh
Sum of electronic and zero-point Energies -1189.107687 Eh
Sum of electronic and thermal Energies -1189.082603 Eh
Sum of electronic and thermal Enthalpies -1189.081659 Eh
Sum of electronic and thermal Free Energies -1189.167344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9155 -2.7199 0.8827 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4420 -165.7154 -155.0925 12.9966 -1.0818 4.7206

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