GENERAL INFO

Title: flumorph_E_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271530
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: -1269.35491159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 1.1526 -4.1458 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2612 -151.9061 -169.8717 12.4724 -0.1012 15.5286

JOB |

Energies

Energy Value Units
SCF Done: -1269.35491159 Eh
Zero-point correction 0.395747 Eh
Thermal correction to Energy 0.420177 Eh
Thermal correction to Enthalpy 0.421121 Eh
Thermal correction to Gibbs Free Energy 0.340342 Eh
Sum of electronic and zero-point Energies -1268.959164 Eh
Sum of electronic and thermal Energies -1268.934735 Eh
Sum of electronic and thermal Enthalpies -1268.933791 Eh
Sum of electronic and thermal Free Energies -1269.014569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 1.1526 -4.1458 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2612 -151.9061 -169.8717 12.4724 -0.1012 15.5286

JOB |

Energies

Energy Value Units
SCF Done: -1269.35491159 Eh

Energy Value Units
HF -1269.3549116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 1.1526 -4.1458 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2612 -151.9061 -169.8717 12.4724 -0.1012 15.5286

JOB |

Energies

Energy Value Units
SCF Done: -1269.35491159 Eh

Energy Value Units
HF -1269.3549116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4441 1.1526 -4.1458 4.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2612 -151.9061 -169.8717 12.4724 -0.1012 15.5286

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.44025503 Eh

Energy Value Units
HF -1269.440255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5099 1.1541 -4.2412 5.0616

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.7366 -151.6832 -169.3721 11.4489 0.1535 15.3406

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