GENERAL INFO

Title: sedaxane_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423768
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: -1136.84858272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7921 3.9065 -0.6950 6.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7389 -146.7189 -143.4056 -2.4108 -11.3479 -0.1740

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Energies

Energy Value Units
SCF Done: -1136.84858272 Eh
Zero-point correction 0.343241 Eh
Thermal correction to Energy 0.365258 Eh
Thermal correction to Enthalpy 0.366203 Eh
Thermal correction to Gibbs Free Energy 0.290221 Eh
Sum of electronic and zero-point Energies -1136.505342 Eh
Sum of electronic and thermal Energies -1136.483324 Eh
Sum of electronic and thermal Enthalpies -1136.482380 Eh
Sum of electronic and thermal Free Energies -1136.558362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7921 3.9065 -0.6950 6.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7389 -146.7189 -143.4056 -2.4108 -11.3479 -0.1740

JOB |

Energies

Energy Value Units
SCF Done: -1136.84858272 Eh

Energy Value Units
HF -1136.8485827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7921 3.9065 -0.6950 6.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7388 -146.7189 -143.4056 -2.4108 -11.3479 -0.1740

JOB |

Energies

Energy Value Units
SCF Done: -1136.84858272 Eh

Energy Value Units
HF -1136.8485827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7921 3.9065 -0.6950 6.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7388 -146.7189 -143.4056 -2.4108 -11.3479 -0.1740

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1136.92420557 Eh

Energy Value Units
HF -1136.9242056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7164 3.8878 -0.6189 6.1435

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4202 -146.2628 -142.9633 -2.5640 -11.3625 -0.3878

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