GENERAL INFO

Title: flumorph_Z_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399598
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: -1269.35922502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 1.8622 -4.4056 4.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3890 -150.1374 -159.7975 2.0808 5.4592 2.8902

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Energies

Energy Value Units
SCF Done: -1269.35922502 Eh
Zero-point correction 0.395688 Eh
Thermal correction to Energy 0.420212 Eh
Thermal correction to Enthalpy 0.421156 Eh
Thermal correction to Gibbs Free Energy 0.339540 Eh
Sum of electronic and zero-point Energies -1268.963537 Eh
Sum of electronic and thermal Energies -1268.939013 Eh
Sum of electronic and thermal Enthalpies -1268.938069 Eh
Sum of electronic and thermal Free Energies -1269.019685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 1.8622 -4.4056 4.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3891 -150.1374 -159.7975 2.0808 5.4592 2.8902

JOB |

Energies

Energy Value Units
SCF Done: -1269.35922502 Eh

Energy Value Units
HF -1269.359225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 1.8622 -4.4056 4.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3890 -150.1374 -159.7975 2.0808 5.4592 2.8902

JOB |

Energies

Energy Value Units
SCF Done: -1269.35922502 Eh

Energy Value Units
HF -1269.359225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5041 1.8622 -4.4056 4.8095

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3890 -150.1374 -159.7975 2.0808 5.4592 2.8902

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1269.44529910 Eh

Energy Value Units
HF -1269.4452991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6026 1.9894 -4.3662 4.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.0980 -149.7933 -159.6775 2.4512 5.0641 3.4417

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