GENERAL INFO

Title: flumorph_E_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399606
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: -1269.35344786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 -1.0032 -4.7169 5.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5069 -150.1011 -169.8607 7.2134 4.3664 17.7232

JOB |

Energies

Energy Value Units
SCF Done: -1269.35344786 Eh
Zero-point correction 0.395444 Eh
Thermal correction to Energy 0.420055 Eh
Thermal correction to Enthalpy 0.421000 Eh
Thermal correction to Gibbs Free Energy 0.338765 Eh
Sum of electronic and zero-point Energies -1268.958004 Eh
Sum of electronic and thermal Energies -1268.933392 Eh
Sum of electronic and thermal Enthalpies -1268.932448 Eh
Sum of electronic and thermal Free Energies -1269.014682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 -1.0032 -4.7169 5.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5069 -150.1012 -169.8607 7.2134 4.3665 17.7232

JOB |

Energies

Energy Value Units
SCF Done: -1269.35344786 Eh

Energy Value Units
HF -1269.3534479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 -1.0032 -4.7169 5.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5069 -150.1011 -169.8607 7.2134 4.3665 17.7232

JOB |

Energies

Energy Value Units
SCF Done: -1269.35344786 Eh

Energy Value Units
HF -1269.3534479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1893 -1.0032 -4.7169 5.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.5069 -150.1011 -169.8607 7.2134 4.3665 17.7232

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.43874677 Eh

Energy Value Units
HF -1269.4387468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2762 -0.7889 -4.7474 5.3237

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0159 -149.9264 -169.4586 7.0028 3.6415 17.3439

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