GENERAL INFO

Title: Flucythrinate_CONF89_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453041
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: -1560.46104196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0516 -3.6706 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2292 -204.0552 -199.2832 -27.1315 -5.4745 -15.1368

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Energies

Energy Value Units
SCF Done: -1560.46104196 Eh
Zero-point correction 0.435943 Eh
Thermal correction to Energy 0.465700 Eh
Thermal correction to Enthalpy 0.466644 Eh
Thermal correction to Gibbs Free Energy 0.372527 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 -1560.088515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0516 -3.6706 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2292 -204.0552 -199.2831 -27.1315 -5.4745 -15.1368

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Energies

Energy Value Units
SCF Done: -1560.46104196 Eh

Energy Value Units
HF -1560.461042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0516 -3.6706 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2292 -204.0552 -199.2831 -27.1315 -5.4745 -15.1368

JOB |

Energies

Energy Value Units
SCF Done: -1560.46104196 Eh

Energy Value Units
HF -1560.461042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0099 -0.0516 -3.6706 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.2292 -204.0552 -199.2831 -27.1315 -5.4745 -15.1368

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.56722727 Eh

Energy Value Units
HF -1560.5672273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1144 -0.2493 -3.5925 3.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.9381 -203.3955 -198.9697 -26.7011 -5.4792 -15.0147

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