GENERAL INFO

Title: 000210478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1212.72016513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2627 0.6842 1.3969 2.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8062 -158.0063 -159.5049 -1.6438 8.5523 2.6900

JOB |

Energies

Energy Value Units
SCF Done: -1212.72023005 Eh
Zero-point correction 0.445900 Eh
Thermal correction to Energy 0.471863 Eh
Thermal correction to Enthalpy 0.472807 Eh
Thermal correction to Gibbs Free Energy 0.385308 Eh
Sum of electronic and zero-point Energies -1212.274330 Eh
Sum of electronic and thermal Energies -1212.248367 Eh
Sum of electronic and thermal Enthalpies -1212.247423 Eh
Sum of electronic and thermal Free Energies -1212.334922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3684 -1.3196 -0.6315 2.0032

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6297 -158.3543 -158.1969 7.9406 -2.0411 2.9820

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