GENERAL INFO

Title: Flometoquin_CONF268_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/348861
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: -1581.32943037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1132 2.7803 0.9292 5.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5524 -161.2955 -182.6786 -10.5962 15.3071 -1.7306

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Energies

Energy Value Units
SCF Done: -1581.32943037 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 0.320845 Eh
Sum of electronic and zero-point Energies -1580.944566 Eh
Sum of electronic and thermal Energies -1580.915641 Eh
Sum of electronic and thermal Enthalpies -1580.914697 Eh
Sum of electronic and thermal Free Energies -1581.008585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1132 2.7803 0.9292 5.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5524 -161.2955 -182.6786 -10.5962 15.3071 -1.7306

JOB |

Energies

Energy Value Units
SCF Done: -1581.32943037 Eh

Energy Value Units
HF -1581.3294304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1132 2.7803 0.9292 5.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5524 -161.2955 -182.6786 -10.5962 15.3071 -1.7306

JOB |

Energies

Energy Value Units
SCF Done: -1581.32943037 Eh

Energy Value Units
HF -1581.3294304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1132 2.7803 0.9292 5.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5524 -161.2955 -182.6786 -10.5962 15.3071 -1.7306

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1581.44099058 Eh

Energy Value Units
HF -1581.4409906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0665 2.7590 1.1246 5.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.2929 -161.0819 -181.5692 -10.3944 14.2825 -1.2988

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