GENERAL INFO

Title: flurtamone_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/358355
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1199.48543530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6415 11.0234 1.0580 12.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9754 -120.6611 -129.9555 10.2153 5.4143 2.3521

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Energies

Energy Value Units
SCF Done: -1199.48543530 Eh
Zero-point correction 0.284454 Eh
Thermal correction to Energy 0.305179 Eh
Thermal correction to Enthalpy 0.306123 Eh
Thermal correction to Gibbs Free Energy 0.231150 Eh
Sum of electronic and zero-point Energies -1199.200981 Eh
Sum of electronic and thermal Energies -1199.180257 Eh
Sum of electronic and thermal Enthalpies -1199.179312 Eh
Sum of electronic and thermal Free Energies -1199.254285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6415 11.0234 1.0580 12.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9754 -120.6611 -129.9555 10.2153 5.4143 2.3521

JOB |

Energies

Energy Value Units
SCF Done: -1199.48543530 Eh

Energy Value Units
HF -1199.4854353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6415 11.0234 1.0580 12.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9754 -120.6611 -129.9555 10.2153 5.4143 2.3521

JOB |

Energies

Energy Value Units
SCF Done: -1199.48543530 Eh

Energy Value Units
HF -1199.4854353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6415 11.0234 1.0580 12.0074

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.9754 -120.6611 -129.9555 10.2153 5.4143 2.3521

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1199.56626048 Eh

Energy Value Units
HF -1199.5662605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5822 10.9387 0.9846 11.9004

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3775 -120.3326 -129.6688 9.5792 5.3006 2.0436

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