GENERAL INFO

Title: flumorph_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399612
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1269.35836976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 -0.9875 -4.1340 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1482 -150.8046 -169.2457 7.1423 4.1115 16.1014

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Energies

Energy Value Units
SCF Done: -1269.35836976 Eh
Zero-point correction 0.395644 Eh
Thermal correction to Energy 0.420184 Eh
Thermal correction to Enthalpy 0.421128 Eh
Thermal correction to Gibbs Free Energy 0.339418 Eh
Sum of electronic and zero-point Energies -1268.962726 Eh
Sum of electronic and thermal Energies -1268.938186 Eh
Sum of electronic and thermal Enthalpies -1268.937242 Eh
Sum of electronic and thermal Free Energies -1269.018952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 -0.9875 -4.1340 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1482 -150.8046 -169.2457 7.1423 4.1115 16.1014

JOB |

Energies

Energy Value Units
SCF Done: -1269.35836976 Eh

Energy Value Units
HF -1269.3583698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 -0.9875 -4.1340 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1482 -150.8046 -169.2457 7.1423 4.1115 16.1014

JOB |

Energies

Energy Value Units
SCF Done: -1269.35836976 Eh

Energy Value Units
HF -1269.3583698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4338 -0.9875 -4.1340 4.8979

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1482 -150.8046 -169.2457 7.1423 4.1115 16.1014

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44443965 Eh

Energy Value Units
HF -1269.4444397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5094 -0.7853 -4.1615 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7910 -150.6346 -168.8223 6.8875 3.3673 15.7188

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