GENERAL INFO

Title: flumorph_Z_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399594
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: -1269.35580463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 2.4665 3.4379 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5472 -170.5452 -155.6782 2.3897 -16.4303 -19.6824

JOB |

Energies

Energy Value Units
SCF Done: -1269.35580463 Eh
Zero-point correction 0.395597 Eh
Thermal correction to Energy 0.420091 Eh
Thermal correction to Enthalpy 0.421036 Eh
Thermal correction to Gibbs Free Energy 0.339912 Eh
Sum of electronic and zero-point Energies -1268.960208 Eh
Sum of electronic and thermal Energies -1268.935713 Eh
Sum of electronic and thermal Enthalpies -1268.934769 Eh
Sum of electronic and thermal Free Energies -1269.015893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 2.4665 3.4379 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5472 -170.5452 -155.6782 2.3897 -16.4302 -19.6824

JOB |

Energies

Energy Value Units
SCF Done: -1269.35580463 Eh

Energy Value Units
HF -1269.3558046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 2.4665 3.4379 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5472 -170.5452 -155.6782 2.3897 -16.4302 -19.6824

JOB |

Energies

Energy Value Units
SCF Done: -1269.35580463 Eh

Energy Value Units
HF -1269.3558046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9406 2.4665 3.4379 4.3344

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5472 -170.5452 -155.6782 2.3897 -16.4302 -19.6824

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.44112757 Eh

Energy Value Units
HF -1269.4411276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9491 2.6641 3.5329 4.5254

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9936 -169.4603 -155.5812 2.6173 -15.4984 -19.4311

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