GENERAL INFO

Title: Flucythrinate_CONF90_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453042
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: -1560.46104200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.0512 -3.6731 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2172 -204.0583 -199.2878 -27.1110 -5.4684 -15.1394

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Energies

Energy Value Units
SCF Done: -1560.46104200 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 0.372522 Eh
Sum of electronic and zero-point Energies -1560.025100 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 -1560.088520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.0512 -3.6731 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2172 -204.0583 -199.2878 -27.1109 -5.4684 -15.1394

JOB |

Energies

Energy Value Units
SCF Done: -1560.46104200 Eh

Energy Value Units
HF -1560.461042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.0512 -3.6731 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2172 -204.0583 -199.2878 -27.1109 -5.4684 -15.1394

JOB |

Energies

Energy Value Units
SCF Done: -1560.46104200 Eh

Energy Value Units
HF -1560.461042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0128 -0.0512 -3.6731 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2172 -204.0583 -199.2878 -27.1109 -5.4684 -15.1394

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.56722819 Eh

Energy Value Units
HF -1560.5672282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1115 -0.2488 -3.5949 3.6052

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9261 -203.3981 -198.9747 -26.6809 -5.4732 -15.0171

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