GENERAL INFO

Title: Flucythrinate_CONF145_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453043
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1560.45082582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2748 0.0969 -5.2374 5.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8430 -198.9675 -198.9376 -28.6351 -2.4026 -15.3396

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Energies

Energy Value Units
SCF Done: -1560.45082582 Eh
Zero-point correction 0.435978 Eh
Thermal correction to Energy 0.465649 Eh
Thermal correction to Enthalpy 0.466593 Eh
Thermal correction to Gibbs Free Energy 0.373352 Eh
Sum of electronic and zero-point Energies -1560.014848 Eh
Sum of electronic and thermal Energies -1559.985177 Eh
Sum of electronic and thermal Enthalpies -1559.984233 Eh
Sum of electronic and thermal Free Energies -1560.077473 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2748 0.0969 -5.2374 5.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8430 -198.9675 -198.9376 -28.6351 -2.4026 -15.3396

JOB |

Energies

Energy Value Units
SCF Done: -1560.45082582 Eh

Energy Value Units
HF -1560.4508258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2748 0.0969 -5.2374 5.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8430 -198.9675 -198.9376 -28.6351 -2.4026 -15.3396

JOB |

Energies

Energy Value Units
SCF Done: -1560.45082582 Eh

Energy Value Units
HF -1560.4508258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2748 0.0969 -5.2374 5.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8430 -198.9675 -198.9376 -28.6351 -2.4026 -15.3396

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.55668583 Eh

Energy Value Units
HF -1560.5566858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4048 -0.0591 -5.0130 5.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.4904 -198.4317 -198.3979 -28.2831 -2.7335 -15.2006

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