GENERAL INFO

Title: 000032593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 F 2 N 1 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: -1255.44761381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1880 2.6006 2.3956 4.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.0908 -159.7368 -158.9709 -6.0635 3.4410 3.6399

JOB |

Energies

Energy Value Units
SCF Done: -1255.44737897 Eh
Zero-point correction 0.399494 Eh
Thermal correction to Energy 0.423373 Eh
Thermal correction to Enthalpy 0.424317 Eh
Thermal correction to Gibbs Free Energy 0.341885 Eh
Sum of electronic and zero-point Energies -1255.047885 Eh
Sum of electronic and thermal Energies -1255.024006 Eh
Sum of electronic and thermal Enthalpies -1255.023062 Eh
Sum of electronic and thermal Free Energies -1255.105494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2080 -2.2524 -2.7103 4.1586

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8616 -161.0991 -158.1613 6.5901 -2.7985 3.3628

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