GENERAL INFO

Title: 000294966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185869
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: -1026.77912378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5017 -1.5697 0.6364 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1050 -117.6244 -120.5199 17.2245 -2.2337 -2.7987

JOB |

Energies

Energy Value Units
SCF Done: -1026.77908148 Eh
Zero-point correction 0.292912 Eh
Thermal correction to Energy 0.310812 Eh
Thermal correction to Enthalpy 0.311756 Eh
Thermal correction to Gibbs Free Energy 0.245023 Eh
Sum of electronic and zero-point Energies -1026.486170 Eh
Sum of electronic and thermal Energies -1026.468270 Eh
Sum of electronic and thermal Enthalpies -1026.467326 Eh
Sum of electronic and thermal Free Energies -1026.534059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4978 -1.6220 -0.5305 5.7566

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6652 -117.4315 -120.8261 -16.8525 -1.2821 2.5504

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