GENERAL INFO

Title: flumorph_Z_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399593
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: -1269.35475528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 1.7136 -5.0437 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3752 -150.4896 -160.1055 -0.7028 -5.5964 3.5224

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Energies

Energy Value Units
SCF Done: -1269.35475528 Eh
Zero-point correction 0.395705 Eh
Thermal correction to Energy 0.420146 Eh
Thermal correction to Enthalpy 0.421090 Eh
Thermal correction to Gibbs Free Energy 0.340154 Eh
Sum of electronic and zero-point Energies -1268.959050 Eh
Sum of electronic and thermal Energies -1268.934609 Eh
Sum of electronic and thermal Enthalpies -1268.933665 Eh
Sum of electronic and thermal Free Energies -1269.014602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 1.7136 -5.0437 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3752 -150.4896 -160.1055 -0.7028 -5.5964 3.5224

JOB |

Energies

Energy Value Units
SCF Done: -1269.35475528 Eh

Energy Value Units
HF -1269.3547553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 1.7136 -5.0437 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3752 -150.4896 -160.1055 -0.7028 -5.5964 3.5224

JOB |

Energies

Energy Value Units
SCF Done: -1269.35475528 Eh

Energy Value Units
HF -1269.3547553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2586 1.7136 -5.0437 5.3331

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.3752 -150.4896 -160.1055 -0.7028 -5.5964 3.5224

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.44004683 Eh

Energy Value Units
HF -1269.4400468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3744 1.8554 -5.0038 5.3499

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.0090 -150.1731 -159.9756 -1.1352 -5.2516 4.0639

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