GENERAL INFO

Title: 000213634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24F3N3O
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: -1428.12995677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4560 1.4810 0.0265 2.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7119 -190.7446 -173.9317 -7.8534 -18.8665 -2.2683

JOB |

Energies

Energy Value Units
SCF Done: -1428.12988654 Eh
Zero-point correction 0.428468 Eh
Thermal correction to Energy 0.455339 Eh
Thermal correction to Enthalpy 0.456283 Eh
Thermal correction to Gibbs Free Energy 0.364943 Eh
Sum of electronic and zero-point Energies -1427.701419 Eh
Sum of electronic and thermal Energies -1427.674547 Eh
Sum of electronic and thermal Enthalpies -1427.673603 Eh
Sum of electronic and thermal Free Energies -1427.764943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4543 -1.4650 0.2380 2.8681

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3631 -190.9439 -175.8413 9.0412 16.1895 -1.5919

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