GENERAL INFO

Title: beflubutamid_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278232
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H17F4NO2
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

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Energies

Energy Value Units
SCF Done: -1301.18565696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7584 -0.7165 -1.4193 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4693 -146.3189 -136.5059 14.5173 6.6627 1.4313

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Energies

Energy Value Units
SCF Done: -1301.18565696 Eh
Zero-point correction 0.321308 Eh
Thermal correction to Energy 0.344139 Eh
Thermal correction to Enthalpy 0.345083 Eh
Thermal correction to Gibbs Free Energy 0.266429 Eh
Sum of electronic and zero-point Energies -1300.864349 Eh
Sum of electronic and thermal Energies -1300.841518 Eh
Sum of electronic and thermal Enthalpies -1300.840574 Eh
Sum of electronic and thermal Free Energies -1300.919228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7584 -0.7165 -1.4193 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4693 -146.3190 -136.5059 14.5173 6.6627 1.4313

JOB |

Energies

Energy Value Units
SCF Done: -1301.18565696 Eh

Energy Value Units
HF -1301.185657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7584 -0.7165 -1.4193 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4693 -146.3190 -136.5059 14.5173 6.6627 1.4313

JOB |

Energies

Energy Value Units
SCF Done: -1301.18565696 Eh

Energy Value Units
HF -1301.185657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7584 -0.7165 -1.4193 3.1838

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4693 -146.3190 -136.5059 14.5173 6.6627 1.4313

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1301.27147637 Eh

Energy Value Units
HF -1301.2714764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5911 -0.7645 -1.4753 3.0781

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2415 -145.6137 -136.1410 14.4151 6.8760 1.3464

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