GENERAL INFO

Title: 000296055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17F3N2O
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: -1026.75780327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9309 -0.8481 0.4509 5.0236

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0310 -117.1501 -137.6853 -3.7941 -10.4445 3.0921

JOB |

Energies

Energy Value Units
SCF Done: -1026.75779640 Eh
Zero-point correction 0.292545 Eh
Thermal correction to Energy 0.310984 Eh
Thermal correction to Enthalpy 0.311928 Eh
Thermal correction to Gibbs Free Energy 0.242621 Eh
Sum of electronic and zero-point Energies -1026.465251 Eh
Sum of electronic and thermal Energies -1026.446813 Eh
Sum of electronic and thermal Enthalpies -1026.445869 Eh
Sum of electronic and thermal Free Energies -1026.515176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9561 -0.8210 -0.0309 5.0237

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8355 -130.4296 -117.8055 17.4854 3.0067 -0.2944

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