GENERAL INFO

Title: flumorph_Z_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399600
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: -1269.36011074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 2.6924 2.9431 4.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8510 -168.8654 -155.5441 3.2037 -15.5757 -18.1585

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Energies

Energy Value Units
SCF Done: -1269.36011074 Eh
Zero-point correction 0.395818 Eh
Thermal correction to Energy 0.420260 Eh
Thermal correction to Enthalpy 0.421204 Eh
Thermal correction to Gibbs Free Energy 0.340490 Eh
Sum of electronic and zero-point Energies -1268.964293 Eh
Sum of electronic and thermal Energies -1268.939851 Eh
Sum of electronic and thermal Enthalpies -1268.938907 Eh
Sum of electronic and thermal Free Energies -1269.019621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 2.6924 2.9431 4.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8510 -168.8654 -155.5441 3.2037 -15.5757 -18.1585

JOB |

Energies

Energy Value Units
SCF Done: -1269.36011074 Eh

Energy Value Units
HF -1269.3601107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 2.6924 2.9431 4.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8510 -168.8655 -155.5441 3.2037 -15.5757 -18.1585

JOB |

Energies

Energy Value Units
SCF Done: -1269.36011074 Eh

Energy Value Units
HF -1269.3601107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 2.6924 2.9431 4.1313

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.8510 -168.8654 -155.5441 3.2037 -15.5757 -18.1585

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44618222 Eh

Energy Value Units
HF -1269.4461822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0727 2.8712 3.0258 4.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3213 -167.8309 -155.4472 3.4048 -14.6184 -17.8861

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