GENERAL INFO

Title: flumorph_E_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399614
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22FNO4
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: -1269.35632171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4330 -4.2435 2.8623 5.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8698 -152.3689 -163.0860 0.1808 12.7839 9.0935

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Energies

Energy Value Units
SCF Done: -1269.35632171 Eh
Zero-point correction 0.395449 Eh
Thermal correction to Energy 0.420050 Eh
Thermal correction to Enthalpy 0.420994 Eh
Thermal correction to Gibbs Free Energy 0.338642 Eh
Sum of electronic and zero-point Energies -1268.960873 Eh
Sum of electronic and thermal Energies -1268.936271 Eh
Sum of electronic and thermal Enthalpies -1268.935327 Eh
Sum of electronic and thermal Free Energies -1269.017679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4330 -4.2435 2.8623 5.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8698 -152.3689 -163.0860 0.1808 12.7839 9.0935

JOB |

Energies

Energy Value Units
SCF Done: -1269.35632171 Eh

Energy Value Units
HF -1269.3563217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4330 -4.2435 2.8623 5.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8698 -152.3689 -163.0860 0.1808 12.7839 9.0935

JOB |

Energies

Energy Value Units
SCF Done: -1269.35632171 Eh

Energy Value Units
HF -1269.3563217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4330 -4.2435 2.8623 5.6674

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8698 -152.3689 -163.0860 0.1808 12.7839 9.0935

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44249659 Eh

Energy Value Units
HF -1269.4424966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5071 -4.0919 2.9660 5.6414

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9278 -151.7255 -162.6972 -0.0997 12.4494 8.5806

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