GENERAL INFO

Title: sedaxane_trans_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423766
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19F2N3O
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: -1136.84639094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 8.3254 -5.7966 10.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0971 -134.7754 -139.7078 -12.4257 16.8539 -7.0717

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Energies

Energy Value Units
SCF Done: -1136.84639094 Eh
Zero-point correction 0.343079 Eh
Thermal correction to Energy 0.365203 Eh
Thermal correction to Enthalpy 0.366147 Eh
Thermal correction to Gibbs Free Energy 0.288378 Eh
Sum of electronic and zero-point Energies -1136.503312 Eh
Sum of electronic and thermal Energies -1136.481188 Eh
Sum of electronic and thermal Enthalpies -1136.480244 Eh
Sum of electronic and thermal Free Energies -1136.558013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 8.3254 -5.7966 10.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0971 -134.7754 -139.7078 -12.4257 16.8539 -7.0717

JOB |

Energies

Energy Value Units
SCF Done: -1136.84639094 Eh

Energy Value Units
HF -1136.8463909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 8.3254 -5.7966 10.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0971 -134.7754 -139.7078 -12.4257 16.8539 -7.0717

JOB |

Energies

Energy Value Units
SCF Done: -1136.84639094 Eh

Energy Value Units
HF -1136.8463909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0724 8.3254 -5.7966 10.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0971 -134.7754 -139.7078 -12.4257 16.8539 -7.0717

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1136.92210689 Eh

Energy Value Units
HF -1136.9221069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9244 8.2731 -5.6653 10.7676

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4599 -134.8820 -139.0622 -11.9966 16.4352 -6.9046

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