GENERAL INFO

Title: beflubutamid_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278234
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: -1301.18565693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7578 -0.7154 -1.4197 3.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -146.3189 -136.5047 14.5189 6.6590 1.4310

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Energies

Energy Value Units
SCF Done: -1301.18565693 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 0.266432 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 -1300.919225 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7578 -0.7154 -1.4197 3.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -146.3189 -136.5047 14.5189 6.6590 1.4310

JOB |

Energies

Energy Value Units
SCF Done: -1301.18565693 Eh

Energy Value Units
HF -1301.1856569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7578 -0.7154 -1.4197 3.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -146.3189 -136.5047 14.5189 6.6590 1.4310

JOB |

Energies

Energy Value Units
SCF Done: -1301.18565693 Eh

Energy Value Units
HF -1301.1856569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7578 -0.7154 -1.4197 3.1832

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.4743 -146.3189 -136.5047 14.5189 6.6590 1.4310

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1301.27147620 Eh

Energy Value Units
HF -1301.2714762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5905 -0.7634 -1.4757 3.0776

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.2465 -145.6136 -136.1398 14.4167 6.8724 1.3461

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