GENERAL INFO

Title: ethirimol_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381003
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H19N3O
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

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Energies

Energy Value Units
SCF Done: -670.383562217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9190 2.7881 1.3858 6.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6737 -102.8217 -94.6444 8.7924 -5.3671 -4.2155

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Energies

Energy Value Units
SCF Done: -670.383562217 Eh
Zero-point correction 0.294748 Eh
Thermal correction to Energy 0.311420 Eh
Thermal correction to Enthalpy 0.312364 Eh
Thermal correction to Gibbs Free Energy 0.249097 Eh
Sum of electronic and zero-point Energies -670.088814 Eh
Sum of electronic and thermal Energies -670.072142 Eh
Sum of electronic and thermal Enthalpies -670.071198 Eh
Sum of electronic and thermal Free Energies -670.134465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9190 2.7881 1.3858 6.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6737 -102.8217 -94.6444 8.7924 -5.3671 -4.2155

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Energies

Energy Value Units
SCF Done: -670.383562216 Eh

Energy Value Units
HF -670.3835622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9190 2.7882 1.3858 6.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6737 -102.8217 -94.6444 8.7924 -5.3671 -4.2155

JOB |

Energies

Energy Value Units
SCF Done: -670.383562216 Eh

Energy Value Units
HF -670.3835622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9190 2.7882 1.3858 6.6879

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6737 -102.8217 -94.6444 8.7924 -5.3671 -4.2155

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.427874865 Eh

Energy Value Units
HF -670.4278749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9249 2.7996 1.3926 6.6994

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7908 -102.5372 -94.3035 8.5773 -5.4000 -4.1307

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