GENERAL INFO

Title: flumorph_E_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399610
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: -1269.35501914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2252 -0.3286 -4.7051 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1244 -155.5098 -166.1440 -7.9468 -6.4067 19.9751

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Energies

Energy Value Units
SCF Done: -1269.35501914 Eh
Zero-point correction 0.395718 Eh
Thermal correction to Energy 0.420191 Eh
Thermal correction to Enthalpy 0.421136 Eh
Thermal correction to Gibbs Free Energy 0.340189 Eh
Sum of electronic and zero-point Energies -1268.959301 Eh
Sum of electronic and thermal Energies -1268.934828 Eh
Sum of electronic and thermal Enthalpies -1268.933884 Eh
Sum of electronic and thermal Free Energies -1269.014830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2252 -0.3286 -4.7051 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1244 -155.5098 -166.1440 -7.9468 -6.4067 19.9750

JOB |

Energies

Energy Value Units
SCF Done: -1269.35501914 Eh

Energy Value Units
HF -1269.3550191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2252 -0.3286 -4.7051 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1244 -155.5098 -166.1440 -7.9468 -6.4067 19.9750

JOB |

Energies

Energy Value Units
SCF Done: -1269.35501914 Eh

Energy Value Units
HF -1269.3550191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2252 -0.3286 -4.7051 5.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1244 -155.5098 -166.1440 -7.9468 -6.4067 19.9750

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44036100 Eh

Energy Value Units
HF -1269.440361 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2941 -0.1251 -4.7197 5.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7493 -155.1730 -165.7926 -7.5798 -5.6112 19.5844

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