GENERAL INFO

Title: Flucythrinate_CONF85_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453045
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: -1560.45121933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 0.0752 -3.6301 3.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8778 -203.9859 -199.6050 -27.4717 -5.0353 -15.9417

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Energies

Energy Value Units
SCF Done: -1560.45121933 Eh
Zero-point correction 0.435913 Eh
Thermal correction to Energy 0.465615 Eh
Thermal correction to Enthalpy 0.466559 Eh
Thermal correction to Gibbs Free Energy 0.373001 Eh
Sum of electronic and zero-point Energies -1560.015306 Eh
Sum of electronic and thermal Energies -1559.985605 Eh
Sum of electronic and thermal Enthalpies -1559.984661 Eh
Sum of electronic and thermal Free Energies -1560.078219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 0.0752 -3.6301 3.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8778 -203.9859 -199.6050 -27.4717 -5.0353 -15.9417

JOB |

Energies

Energy Value Units
SCF Done: -1560.45121933 Eh

Energy Value Units
HF -1560.4512193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 0.0752 -3.6301 3.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8778 -203.9859 -199.6050 -27.4717 -5.0353 -15.9417

JOB |

Energies

Energy Value Units
SCF Done: -1560.45121933 Eh

Energy Value Units
HF -1560.4512193 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3521 0.0752 -3.6301 3.6480

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.8778 -203.9859 -199.6050 -27.4717 -5.0353 -15.9417

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.55685913 Eh

Energy Value Units
HF -1560.5568591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2264 -0.1231 -3.5377 3.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.5482 -203.3534 -199.2839 -27.0582 -5.0099 -15.8168

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