GENERAL INFO

Title: flurtamone_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358352
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H14F3NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
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

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1199.48019015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9907 7.1514 -4.2908 8.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2772 -129.4366 -133.8603 6.5551 2.3521 5.9279

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Energies

Energy Value Units
SCF Done: -1199.48019015 Eh
Zero-point correction 0.284514 Eh
Thermal correction to Energy 0.305266 Eh
Thermal correction to Enthalpy 0.306210 Eh
Thermal correction to Gibbs Free Energy 0.230365 Eh
Sum of electronic and zero-point Energies -1199.195676 Eh
Sum of electronic and thermal Energies -1199.174924 Eh
Sum of electronic and thermal Enthalpies -1199.173980 Eh
Sum of electronic and thermal Free Energies -1199.249825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9907 7.1514 -4.2908 8.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2772 -129.4366 -133.8603 6.5551 2.3521 5.9279

JOB |

Energies

Energy Value Units
SCF Done: -1199.48019015 Eh

Energy Value Units
HF -1199.4801902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9907 7.1514 -4.2908 8.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2772 -129.4366 -133.8603 6.5551 2.3521 5.9279

JOB |

Energies

Energy Value Units
SCF Done: -1199.48019015 Eh

Energy Value Units
HF -1199.4801902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9907 7.1514 -4.2908 8.5741

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2772 -129.4366 -133.8603 6.5551 2.3521 5.9279

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -1199.56066613 Eh

Energy Value Units
HF -1199.5606661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8907 7.2596 -4.2228 8.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6451 -129.0513 -133.4864 6.5796 2.2443 5.8375

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