GENERAL INFO

Title: 000211209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27FN2O4
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: -1362.98431507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0234 0.4989 1.6399 7.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.9326 -157.1686 -176.9692 -12.7481 -14.4424 7.0752

JOB |

Energies

Energy Value Units
SCF Done: -1362.98428395 Eh
Zero-point correction 0.452332 Eh
Thermal correction to Energy 0.481560 Eh
Thermal correction to Enthalpy 0.482504 Eh
Thermal correction to Gibbs Free Energy 0.388952 Eh
Sum of electronic and zero-point Energies -1362.531952 Eh
Sum of electronic and thermal Energies -1362.502724 Eh
Sum of electronic and thermal Enthalpies -1362.501780 Eh
Sum of electronic and thermal Free Energies -1362.595332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9814 0.3009 1.8540 7.2296

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0684 -157.8001 -175.8499 -13.4256 -14.9572 6.6649

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