GENERAL INFO

Title: ethirimol_CONF28_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381002
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

JOB |

Energies

Energy Value Units
SCF Done: -670.383882119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2695 2.4177 1.6730 6.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6884 -101.9960 -95.7956 11.7138 -2.5830 -4.6335

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Energies

Energy Value Units
SCF Done: -670.383882119 Eh
Zero-point correction 0.294529 Eh
Thermal correction to Energy 0.311391 Eh
Thermal correction to Enthalpy 0.312336 Eh
Thermal correction to Gibbs Free Energy 0.248334 Eh
Sum of electronic and zero-point Energies -670.089353 Eh
Sum of electronic and thermal Energies -670.072491 Eh
Sum of electronic and thermal Enthalpies -670.071547 Eh
Sum of electronic and thermal Free Energies -670.135549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2695 2.4177 1.6730 6.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6884 -101.9960 -95.7956 11.7138 -2.5830 -4.6335

JOB |

Energies

Energy Value Units
SCF Done: -670.383882119 Eh

Energy Value Units
HF -670.3838821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2695 2.4177 1.6730 6.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6884 -101.9960 -95.7956 11.7138 -2.5830 -4.6335

JOB |

Energies

Energy Value Units
SCF Done: -670.383882119 Eh

Energy Value Units
HF -670.3838821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2695 2.4177 1.6730 6.9247

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6884 -101.9960 -95.7956 11.7138 -2.5830 -4.6335

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.428294357 Eh

Energy Value Units
HF -670.4282944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2699 2.4260 1.6614 6.9252

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7710 -101.7465 -95.4655 11.4861 -2.6085 -4.5861

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