GENERAL INFO

Title: beflubutamid_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/278235
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: -1301.18496620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -0.9909 -1.6454 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8815 -144.8582 -136.9002 13.4212 7.4447 1.5068

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Energies

Energy Value Units
SCF Done: -1301.18496620 Eh
Zero-point correction 0.321319 Eh
Thermal correction to Energy 0.344177 Eh
Thermal correction to Enthalpy 0.345121 Eh
Thermal correction to Gibbs Free Energy 0.266202 Eh
Sum of electronic and zero-point Energies -1300.863647 Eh
Sum of electronic and thermal Energies -1300.840789 Eh
Sum of electronic and thermal Enthalpies -1300.839845 Eh
Sum of electronic and thermal Free Energies -1300.918764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -0.9909 -1.6454 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8815 -144.8582 -136.9002 13.4212 7.4447 1.5068

JOB |

Energies

Energy Value Units
SCF Done: -1301.18496620 Eh

Energy Value Units
HF -1301.1849662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -0.9909 -1.6454 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8815 -144.8582 -136.9002 13.4212 7.4447 1.5068

JOB |

Energies

Energy Value Units
SCF Done: -1301.18496620 Eh

Energy Value Units
HF -1301.1849662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2447 -0.9909 -1.6454 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8815 -144.8582 -136.9002 13.4212 7.4447 1.5068

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1301.27079433 Eh

Energy Value Units
HF -1301.2707943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0645 -1.0346 -1.6920 3.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7498 -144.1371 -136.5418 13.3171 7.6163 1.4265

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