GENERAL INFO

Title: Flometoquin_CONF269_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348860
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H20F3NO5
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

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Energies

Energy Value Units
SCF Done: -1581.32943029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1126 2.7803 0.9286 5.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5457 -161.2969 -182.6780 -10.5943 15.3070 -1.7284

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Energies

Energy Value Units
SCF Done: -1581.32943029 Eh
Zero-point correction 0.384864 Eh
Thermal correction to Energy 0.413789 Eh
Thermal correction to Enthalpy 0.414733 Eh
Thermal correction to Gibbs Free Energy 0.320844 Eh
Sum of electronic and zero-point Energies -1580.944567 Eh
Sum of electronic and thermal Energies -1580.915642 Eh
Sum of electronic and thermal Enthalpies -1580.914697 Eh
Sum of electronic and thermal Free Energies -1581.008587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1126 2.7803 0.9286 5.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5456 -161.2969 -182.6780 -10.5943 15.3070 -1.7284

JOB |

Energies

Energy Value Units
SCF Done: -1581.32943029 Eh

Energy Value Units
HF -1581.3294303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1126 2.7803 0.9286 5.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5457 -161.2969 -182.6780 -10.5943 15.3070 -1.7284

JOB |

Energies

Energy Value Units
SCF Done: -1581.32943029 Eh

Energy Value Units
HF -1581.3294303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1126 2.7803 0.9286 5.0503

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5457 -161.2969 -182.6780 -10.5943 15.3070 -1.7284

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1581.44099070 Eh

Energy Value Units
HF -1581.4409907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0660 2.7590 1.1240 5.0406

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2862 -161.0832 -181.5687 -10.3927 14.2824 -1.2967

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