GENERAL INFO

Title: 000278833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H21F3N2O
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: -1371.61193910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9740 2.2198 -1.0989 4.6827

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6043 -161.9691 -159.8287 -14.8201 7.0544 6.0615

JOB |

Energies

Energy Value Units
SCF Done: -1371.61191901 Eh
Zero-point correction 0.387494 Eh
Thermal correction to Energy 0.413519 Eh
Thermal correction to Enthalpy 0.414463 Eh
Thermal correction to Gibbs Free Energy 0.326328 Eh
Sum of electronic and zero-point Energies -1371.224425 Eh
Sum of electronic and thermal Energies -1371.198401 Eh
Sum of electronic and thermal Enthalpies -1371.197456 Eh
Sum of electronic and thermal Free Energies -1371.285591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1207 -1.8565 1.2264 4.6830

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.2441 -158.7843 -161.0040 12.7226 -6.5101 4.1147

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