GENERAL INFO

Title: 000212084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25FN2O2
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: -1249.62045853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6659 -1.9971 -4.3389 5.0586

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8609 -167.3308 -152.9540 -12.5648 17.8070 1.9377

JOB |

Energies

Energy Value Units
SCF Done: -1249.62047396 Eh
Zero-point correction 0.431291 Eh
Thermal correction to Energy 0.456645 Eh
Thermal correction to Enthalpy 0.457589 Eh
Thermal correction to Gibbs Free Energy 0.372531 Eh
Sum of electronic and zero-point Energies -1249.189183 Eh
Sum of electronic and thermal Energies -1249.163829 Eh
Sum of electronic and thermal Enthalpies -1249.162885 Eh
Sum of electronic and thermal Free Energies -1249.247943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4794 2.5423 4.1149 5.0581

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9561 -166.2889 -155.0390 10.3614 -19.3143 3.5834

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