GENERAL INFO

Title: Flucythrinate_CONF57_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453044
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: -1560.45141048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 0.4323 0.4090 2.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0789 -227.5833 -172.8260 16.4307 1.2187 -8.2441

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Energies

Energy Value Units
SCF Done: -1560.45141048 Eh
Zero-point correction 0.435894 Eh
Thermal correction to Energy 0.465593 Eh
Thermal correction to Enthalpy 0.466538 Eh
Thermal correction to Gibbs Free Energy 0.373397 Eh
Sum of electronic and zero-point Energies -1560.015517 Eh
Sum of electronic and thermal Energies -1559.985817 Eh
Sum of electronic and thermal Enthalpies -1559.984873 Eh
Sum of electronic and thermal Free Energies -1560.078014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 0.4323 0.4090 2.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0789 -227.5833 -172.8260 16.4307 1.2186 -8.2441

JOB |

Energies

Energy Value Units
SCF Done: -1560.45141048 Eh

Energy Value Units
HF -1560.4514105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 0.4323 0.4090 2.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0789 -227.5833 -172.8260 16.4307 1.2187 -8.2441

JOB |

Energies

Energy Value Units
SCF Done: -1560.45141048 Eh

Energy Value Units
HF -1560.4514105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7252 0.4323 0.4090 2.7894

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0789 -227.5833 -172.8260 16.4307 1.2187 -8.2441

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.55703300 Eh

Energy Value Units
HF -1560.557033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5450 0.6630 0.3557 2.6539

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1761 -226.6968 -172.9186 15.8304 0.7964 -8.1956

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