GENERAL INFO

Title: penfluten_CONF92_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250704
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H24FN3O
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: -1040.05480535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8829 -5.5650 4.2778 7.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3067 -134.0916 -142.9878 -11.0364 8.2734 -0.0985

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Energies

Energy Value Units
SCF Done: -1040.05480535 Eh
Zero-point correction 0.394786 Eh
Thermal correction to Energy 0.418563 Eh
Thermal correction to Enthalpy 0.419507 Eh
Thermal correction to Gibbs Free Energy 0.339225 Eh
Sum of electronic and zero-point Energies -1039.660020 Eh
Sum of electronic and thermal Energies -1039.636242 Eh
Sum of electronic and thermal Enthalpies -1039.635298 Eh
Sum of electronic and thermal Free Energies -1039.715580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8830 -5.5650 4.2778 7.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3067 -134.0916 -142.9878 -11.0364 8.2734 -0.0985

JOB |

Energies

Energy Value Units
SCF Done: -1040.05480535 Eh

Energy Value Units
HF -1040.0548054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8829 -5.5650 4.2778 7.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3067 -134.0916 -142.9878 -11.0364 8.2734 -0.0985

JOB |

Energies

Energy Value Units
SCF Done: -1040.05480535 Eh

Energy Value Units
HF -1040.0548054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8829 -5.5650 4.2778 7.0745

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3067 -134.0916 -142.9878 -11.0364 8.2734 -0.0985

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1040.12358822 Eh

Energy Value Units
HF -1040.1235882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8594 -5.5932 4.2798 7.0950

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4228 -134.1973 -142.4994 -10.8050 8.2150 -0.1417

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