GENERAL INFO

Title: flumorph_E_CONF12_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399608
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: -1269.35282393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0332 -3.5795 4.0788 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1276 -153.0225 -159.3483 -17.0224 -0.2251 9.7419

JOB |

Energies

Energy Value Units
SCF Done: -1269.35282393 Eh
Zero-point correction 0.395637 Eh
Thermal correction to Energy 0.420163 Eh
Thermal correction to Enthalpy 0.421107 Eh
Thermal correction to Gibbs Free Energy 0.338868 Eh
Sum of electronic and zero-point Energies -1268.957187 Eh
Sum of electronic and thermal Energies -1268.932661 Eh
Sum of electronic and thermal Enthalpies -1268.931717 Eh
Sum of electronic and thermal Free Energies -1269.013956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0332 -3.5795 4.0788 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1276 -153.0225 -159.3483 -17.0224 -0.2251 9.7419

JOB |

Energies

Energy Value Units
SCF Done: -1269.35282393 Eh

Energy Value Units
HF -1269.3528239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0332 -3.5795 4.0788 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1276 -153.0225 -159.3483 -17.0224 -0.2251 9.7419

JOB |

Energies

Energy Value Units
SCF Done: -1269.35282393 Eh

Energy Value Units
HF -1269.3528239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0332 -3.5795 4.0788 6.2169

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1276 -153.0225 -159.3483 -17.0224 -0.2251 9.7419

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.43818133 Eh

Energy Value Units
HF -1269.4381813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1193 -3.5808 4.0594 6.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8669 -152.1168 -159.1427 -16.1284 0.3753 9.2627

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