GENERAL INFO

Title: 000038496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 F 4 N 1 O 1
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: -1419.09212046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5377 2.9216 -2.1494 6.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.3812 -169.3306 -164.7227 0.8746 16.8290 -5.4439

JOB |

Energies

Energy Value Units
SCF Done: -1419.09212497 Eh
Zero-point correction 0.430443 Eh
Thermal correction to Energy 0.457698 Eh
Thermal correction to Enthalpy 0.458642 Eh
Thermal correction to Gibbs Free Energy 0.367022 Eh
Sum of electronic and zero-point Energies -1418.661682 Eh
Sum of electronic and thermal Energies -1418.634427 Eh
Sum of electronic and thermal Enthalpies -1418.633483 Eh
Sum of electronic and thermal Free Energies -1418.725103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4360 3.1190 -2.1315 6.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.5128 -169.9914 -164.9757 2.7388 16.3553 -5.6098

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