GENERAL INFO

Title: 000256244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163023
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23F3N2O
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: -1296.68522808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8729 4.2520 -0.2121 8.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8609 -145.7976 -159.7363 -1.3728 3.7033 1.4876

JOB |

Energies

Energy Value Units
SCF Done: -1296.68522469 Eh
Zero-point correction 0.401721 Eh
Thermal correction to Energy 0.425277 Eh
Thermal correction to Enthalpy 0.426221 Eh
Thermal correction to Gibbs Free Energy 0.348115 Eh
Sum of electronic and zero-point Energies -1296.283504 Eh
Sum of electronic and thermal Energies -1296.259948 Eh
Sum of electronic and thermal Enthalpies -1296.259003 Eh
Sum of electronic and thermal Free Energies -1296.337110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9401 4.1356 0.3034 8.0845

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.9405 -145.5825 -159.8222 0.1647 4.0083 -1.3118

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