GENERAL INFO

Title: flumorph_Z_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399602
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: -1269.36101784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 2.3956 -4.0933 4.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2906 -153.1674 -158.1093 -3.3709 -6.4399 5.0167

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Energies

Energy Value Units
SCF Done: -1269.36101784 Eh
Zero-point correction 0.395725 Eh
Thermal correction to Energy 0.420206 Eh
Thermal correction to Enthalpy 0.421150 Eh
Thermal correction to Gibbs Free Energy 0.340202 Eh
Sum of electronic and zero-point Energies -1268.965292 Eh
Sum of electronic and thermal Energies -1268.940812 Eh
Sum of electronic and thermal Enthalpies -1268.939868 Eh
Sum of electronic and thermal Free Energies -1269.020816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 2.3956 -4.0933 4.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2906 -153.1674 -158.1093 -3.3709 -6.4399 5.0167

JOB |

Energies

Energy Value Units
SCF Done: -1269.36101784 Eh

Energy Value Units
HF -1269.3610178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 2.3956 -4.0933 4.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2906 -153.1674 -158.1093 -3.3709 -6.4399 5.0167

JOB |

Energies

Energy Value Units
SCF Done: -1269.36101784 Eh

Energy Value Units
HF -1269.3610178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6578 2.3956 -4.0933 4.7882

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.2905 -153.1674 -158.1093 -3.3709 -6.4399 5.0167

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1269.44711059 Eh

Energy Value Units
HF -1269.4471106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7582 2.4960 -4.0447 4.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9816 -152.9486 -157.8596 -3.5974 -6.1262 5.4963

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