GENERAL INFO

Title: Flucythrinate_CONF85_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453040
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C26H23F2NO4
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: -1560.46104193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -0.0509 -3.6723 3.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2228 -204.0577 -199.2863 -27.1182 -5.4723 -15.1376

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Energies

Energy Value Units
SCF Done: -1560.46104193 Eh
Zero-point correction 0.435942 Eh
Thermal correction to Energy 0.465700 Eh
Thermal correction to Enthalpy 0.466644 Eh
Thermal correction to Gibbs Free Energy 0.372520 Eh
Sum of electronic and zero-point Energies -1560.025099 Eh
Sum of electronic and thermal Energies -1559.995342 Eh
Sum of electronic and thermal Enthalpies -1559.994398 Eh
Sum of electronic and thermal Free Energies -1560.088522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -0.0509 -3.6723 3.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2228 -204.0577 -199.2863 -27.1182 -5.4723 -15.1376

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Energies

Energy Value Units
SCF Done: -1560.46104193 Eh

Energy Value Units
HF -1560.4610419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -0.0509 -3.6723 3.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2228 -204.0577 -199.2863 -27.1182 -5.4723 -15.1376

JOB |

Energies

Energy Value Units
SCF Done: -1560.46104193 Eh

Energy Value Units
HF -1560.4610419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0120 -0.0509 -3.6723 3.6727

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2228 -204.0577 -199.2863 -27.1182 -5.4723 -15.1376

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.56722802 Eh

Energy Value Units
HF -1560.567228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 -0.2485 -3.5941 3.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9317 -203.3975 -198.9730 -26.6880 -5.4770 -15.0154

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