GENERAL INFO

Title: flurtamone_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278169
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: -1199.48013986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0513 7.2649 4.1042 8.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4286 -129.1199 -133.8847 -6.0027 1.5161 -5.8369

JOB |

Energies

Energy Value Units
SCF Done: -1199.48013986 Eh
Zero-point correction 0.284550 Eh
Thermal correction to Energy 0.305267 Eh
Thermal correction to Enthalpy 0.306211 Eh
Thermal correction to Gibbs Free Energy 0.231282 Eh
Sum of electronic and zero-point Energies -1199.195590 Eh
Sum of electronic and thermal Energies -1199.174873 Eh
Sum of electronic and thermal Enthalpies -1199.173929 Eh
Sum of electronic and thermal Free Energies -1199.248858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0513 7.2649 4.1042 8.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4286 -129.1199 -133.8847 -6.0027 1.5161 -5.8369

JOB |

Energies

Energy Value Units
SCF Done: -1199.48013986 Eh

Energy Value Units
HF -1199.4801399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0513 7.2649 4.1042 8.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4286 -129.1199 -133.8847 -6.0027 1.5161 -5.8369

JOB |

Energies

Energy Value Units
SCF Done: -1199.48013986 Eh

Energy Value Units
HF -1199.4801399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0513 7.2649 4.1042 8.5925

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4286 -129.1199 -133.8847 -6.0027 1.5161 -5.8369

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.56063008 Eh

Energy Value Units
HF -1199.5606301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9389 7.3648 4.0415 8.6217

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6599 -128.7378 -133.5129 -6.0788 1.4452 -5.7531

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