GENERAL INFO

Title: flumorph_E_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399609
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H22FNO4
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: -1269.35286816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4460 -4.8667 3.0680 6.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6898 -149.5997 -163.6439 -0.4899 13.8297 9.6172

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Energies

Energy Value Units
SCF Done: -1269.35286816 Eh
Zero-point correction 0.395679 Eh
Thermal correction to Energy 0.420185 Eh
Thermal correction to Enthalpy 0.421129 Eh
Thermal correction to Gibbs Free Energy 0.339186 Eh
Sum of electronic and zero-point Energies -1268.957189 Eh
Sum of electronic and thermal Energies -1268.932683 Eh
Sum of electronic and thermal Enthalpies -1268.931739 Eh
Sum of electronic and thermal Free Energies -1269.013683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4460 -4.8667 3.0680 6.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6898 -149.5997 -163.6439 -0.4899 13.8298 9.6172

JOB |

Energies

Energy Value Units
SCF Done: -1269.35286816 Eh

Energy Value Units
HF -1269.3528682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4460 -4.8667 3.0680 6.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6898 -149.5997 -163.6439 -0.4899 13.8298 9.6172

JOB |

Energies

Energy Value Units
SCF Done: -1269.35286816 Eh

Energy Value Units
HF -1269.3528682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4460 -4.8667 3.0680 6.2514

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6898 -149.5997 -163.6439 -0.4899 13.8298 9.6172

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.43824512 Eh

Energy Value Units
HF -1269.4382451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5403 -4.7089 3.1831 6.2257

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6096 -148.9673 -163.2265 -0.7575 13.5005 9.1479

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