GENERAL INFO

Title: ethirimol_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381001
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: -670.383057835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1244 2.8916 1.1276 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8598 -105.2028 -94.3931 -9.0363 1.5816 -2.8336

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Energies

Energy Value Units
SCF Done: -670.383057835 Eh
Zero-point correction 0.294756 Eh
Thermal correction to Energy 0.311486 Eh
Thermal correction to Enthalpy 0.312430 Eh
Thermal correction to Gibbs Free Energy 0.249368 Eh
Sum of electronic and zero-point Energies -670.088302 Eh
Sum of electronic and thermal Energies -670.071572 Eh
Sum of electronic and thermal Enthalpies -670.070628 Eh
Sum of electronic and thermal Free Energies -670.133690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1244 2.8916 1.1276 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8598 -105.2028 -94.3931 -9.0363 1.5816 -2.8336

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Energies

Energy Value Units
SCF Done: -670.383057835 Eh

Energy Value Units
HF -670.3830578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1243 2.8916 1.1276 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8598 -105.2028 -94.3931 -9.0363 1.5816 -2.8336

JOB |

Energies

Energy Value Units
SCF Done: -670.383057835 Eh

Energy Value Units
HF -670.3830578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1243 2.8916 1.1276 6.8659

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8598 -105.2028 -94.3931 -9.0363 1.5816 -2.8336

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.427430684 Eh

Energy Value Units
HF -670.4274307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1246 2.8928 1.1245 6.8660

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9821 -104.9257 -94.0455 -8.7769 1.5208 -2.8030

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