GENERAL INFO

Title: 000032132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19782
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 F 1 N 2 O 2
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: -1249.62063834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3265 -2.8973 0.9826 4.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.7415 -161.3809 -151.4798 6.1126 4.5969 -13.0704

JOB |

Energies

Energy Value Units
SCF Done: -1249.62068106 Eh
Zero-point correction 0.431408 Eh
Thermal correction to Energy 0.456724 Eh
Thermal correction to Enthalpy 0.457668 Eh
Thermal correction to Gibbs Free Energy 0.373071 Eh
Sum of electronic and zero-point Energies -1249.189273 Eh
Sum of electronic and thermal Energies -1249.163957 Eh
Sum of electronic and thermal Enthalpies -1249.163013 Eh
Sum of electronic and thermal Free Energies -1249.247610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1867 -3.1225 0.7215 4.5195

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1040 -158.0059 -154.5043 4.6314 5.9422 -13.8959

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