GENERAL INFO

Title: Flucythrinate_CONF253_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/453036
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

JOB |

Energies

Energy Value Units
SCF Done: -1560.43338548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2152 0.5346 1.0653 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5752 -196.9603 -190.8393 -28.7792 -4.9661 -2.4756

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Energies

Energy Value Units
SCF Done: -1560.43338548 Eh
Zero-point correction 0.436829 Eh
Thermal correction to Energy 0.466559 Eh
Thermal correction to Enthalpy 0.467503 Eh
Thermal correction to Gibbs Free Energy 0.373340 Eh
Sum of electronic and zero-point Energies -1559.996556 Eh
Sum of electronic and thermal Energies -1559.966827 Eh
Sum of electronic and thermal Enthalpies -1559.965883 Eh
Sum of electronic and thermal Free Energies -1560.060045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2152 0.5346 1.0653 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5752 -196.9603 -190.8393 -28.7792 -4.9661 -2.4756

JOB |

Energies

Energy Value Units
SCF Done: -1560.43338548 Eh

Energy Value Units
HF -1560.4333855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2152 0.5346 1.0653 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5752 -196.9603 -190.8393 -28.7792 -4.9661 -2.4756

JOB |

Energies

Energy Value Units
SCF Done: -1560.43338548 Eh

Energy Value Units
HF -1560.4333855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2152 0.5346 1.0653 2.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.5752 -196.9603 -190.8393 -28.7792 -4.9661 -2.4756

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1560.54185697 Eh

Energy Value Units
HF -1560.541857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3383 0.3452 0.9716 2.5556

Quadrupole moment

XX YY ZZ XY XZ YZ
-213.0525 -196.3922 -190.2212 -28.2807 -4.6608 -2.5951

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