GENERAL INFO

Title: 000211214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126456
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: -1362.98429908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2280 -0.1989 -1.2231 3.4576

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8773 -168.3673 -170.1349 0.0797 -13.9754 -0.0571

JOB |

Energies

Energy Value Units
SCF Done: -1362.98429461 Eh
Zero-point correction 0.452594 Eh
Thermal correction to Energy 0.481732 Eh
Thermal correction to Enthalpy 0.482677 Eh
Thermal correction to Gibbs Free Energy 0.389748 Eh
Sum of electronic and zero-point Energies -1362.531701 Eh
Sum of electronic and thermal Energies -1362.502562 Eh
Sum of electronic and thermal Enthalpies -1362.501618 Eh
Sum of electronic and thermal Free Energies -1362.594547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2441 -0.2500 -1.1701 3.4578

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0823 -168.3113 -169.8113 0.9615 -14.8766 -0.2337

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