GENERAL INFO

Title: 000093758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 F 3 N 1 O 1
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: -1049.95269347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4384 -2.9533 1.3055 4.7168

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0736 -121.4652 -121.2902 7.8357 -9.0841 1.0152

JOB |

Energies

Energy Value Units
SCF Done: -1049.95269154 Eh
Zero-point correction 0.332965 Eh
Thermal correction to Energy 0.350942 Eh
Thermal correction to Enthalpy 0.351886 Eh
Thermal correction to Gibbs Free Energy 0.285891 Eh
Sum of electronic and zero-point Energies -1049.619727 Eh
Sum of electronic and thermal Energies -1049.601750 Eh
Sum of electronic and thermal Enthalpies -1049.600806 Eh
Sum of electronic and thermal Free Energies -1049.666800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4423 3.1947 -0.4380 4.7167

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5370 -121.9657 -120.0044 -9.6668 5.8593 0.0201

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