GENERAL INFO

Title: ethirimol_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380994
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -670.378258434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3350 -2.6185 1.2472 6.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6456 -100.8403 -93.9694 17.0004 7.7636 3.3996

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Energies

Energy Value Units
SCF Done: -670.378258434 Eh
Zero-point correction 0.294592 Eh
Thermal correction to Energy 0.311244 Eh
Thermal correction to Enthalpy 0.312188 Eh
Thermal correction to Gibbs Free Energy 0.249234 Eh
Sum of electronic and zero-point Energies -670.083667 Eh
Sum of electronic and thermal Energies -670.067015 Eh
Sum of electronic and thermal Enthalpies -670.066070 Eh
Sum of electronic and thermal Free Energies -670.129024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3350 -2.6185 1.2472 6.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6456 -100.8403 -93.9694 17.0004 7.7636 3.3996

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Energies

Energy Value Units
SCF Done: -670.378258434 Eh

Energy Value Units
HF -670.3782584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3350 -2.6185 1.2472 6.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6456 -100.8403 -93.9694 17.0004 7.7636 3.3996

JOB |

Energies

Energy Value Units
SCF Done: -670.378258434 Eh

Energy Value Units
HF -670.3782584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3350 -2.6185 1.2472 6.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6456 -100.8403 -93.9694 17.0004 7.7636 3.3996

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.422309332 Eh

Energy Value Units
HF -670.4223093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3562 -2.5989 1.2063 6.9722

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5892 -100.6177 -93.7105 16.8570 7.6098 3.3393

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