GENERAL INFO

Title: flurtamone_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278166
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: -1199.48013427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8902 11.6256 4.3843 13.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6370 -114.4808 -138.1500 15.1066 -1.9001 0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1199.48013427 Eh
Zero-point correction 0.284337 Eh
Thermal correction to Energy 0.305101 Eh
Thermal correction to Enthalpy 0.306046 Eh
Thermal correction to Gibbs Free Energy 0.231223 Eh
Sum of electronic and zero-point Energies -1199.195797 Eh
Sum of electronic and thermal Energies -1199.175033 Eh
Sum of electronic and thermal Enthalpies -1199.174089 Eh
Sum of electronic and thermal Free Energies -1199.248911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8902 11.6256 4.3843 13.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6370 -114.4808 -138.1500 15.1066 -1.9001 0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1199.48013427 Eh

Energy Value Units
HF -1199.4801343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8902 11.6256 4.3843 13.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6370 -114.4808 -138.1500 15.1066 -1.9001 0.3141

JOB |

Energies

Energy Value Units
SCF Done: -1199.48013427 Eh

Energy Value Units
HF -1199.4801343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8902 11.6256 4.3843 13.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6370 -114.4808 -138.1500 15.1066 -1.9001 0.3141

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1199.56065290 Eh

Energy Value Units
HF -1199.5606529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8681 11.5498 4.3772 12.9430

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1278 -114.1889 -137.7102 14.2713 -1.8597 0.3042

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