GENERAL INFO

Title: Flucythrinate_CONF145_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453038
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: -1560.46068029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 0.2103 -4.6609 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5249 -198.5726 -198.2321 -29.0083 -3.9592 -14.9038

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Energies

Energy Value Units
SCF Done: -1560.46068029 Eh
Zero-point correction 0.436300 Eh
Thermal correction to Energy 0.465917 Eh
Thermal correction to Enthalpy 0.466861 Eh
Thermal correction to Gibbs Free Energy 0.373702 Eh
Sum of electronic and zero-point Energies -1560.024380 Eh
Sum of electronic and thermal Energies -1559.994764 Eh
Sum of electronic and thermal Enthalpies -1559.993820 Eh
Sum of electronic and thermal Free Energies -1560.086978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 0.2103 -4.6609 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5249 -198.5726 -198.2321 -29.0083 -3.9592 -14.9038

JOB |

Energies

Energy Value Units
SCF Done: -1560.46068029 Eh

Energy Value Units
HF -1560.4606803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 0.2103 -4.6609 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5249 -198.5726 -198.2321 -29.0083 -3.9592 -14.9038

JOB |

Energies

Energy Value Units
SCF Done: -1560.46068029 Eh

Energy Value Units
HF -1560.4606803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4789 0.2103 -4.6609 4.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.5249 -198.5726 -198.2321 -29.0083 -3.9592 -14.9038

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.56712516 Eh

Energy Value Units
HF -1560.5671252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6140 0.0470 -4.4639 4.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.1868 -197.9993 -197.6872 -28.6144 -4.2865 -14.7588

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