GENERAL INFO

Title: lenacil_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/245490
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H18N2O2
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: -766.505532753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 2.9191 0.0013 6.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1194 -115.3603 -101.0896 12.2692 0.5479 0.4615

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Energies

Energy Value Units
SCF Done: -766.505532753 Eh
Zero-point correction 0.300486 Eh
Thermal correction to Energy 0.315093 Eh
Thermal correction to Enthalpy 0.316037 Eh
Thermal correction to Gibbs Free Energy 0.258659 Eh
Sum of electronic and zero-point Energies -766.205047 Eh
Sum of electronic and thermal Energies -766.190439 Eh
Sum of electronic and thermal Enthalpies -766.189495 Eh
Sum of electronic and thermal Free Energies -766.246873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 2.9191 0.0013 6.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1194 -115.3603 -101.0896 12.2692 0.5479 0.4615

JOB |

Energies

Energy Value Units
SCF Done: -766.505532753 Eh

Energy Value Units
HF -766.5055328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 2.9191 0.0013 6.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1194 -115.3603 -101.0896 12.2692 0.5479 0.4615

JOB |

Energies

Energy Value Units
SCF Done: -766.505532753 Eh

Energy Value Units
HF -766.5055328 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3642 2.9191 0.0013 6.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1194 -115.3603 -101.0896 12.2692 0.5479 0.4615

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -766.554621859 Eh

Energy Value Units
HF -766.5546219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2902 2.8904 -0.0056 6.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3049 -115.0999 -100.8117 12.1710 0.5166 0.4619

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