GENERAL INFO

Title: ethirimol_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380995
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: -670.378346043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5331 -2.2619 1.1381 7.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3730 -98.9329 -95.5826 18.0532 2.7102 5.7106

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Energies

Energy Value Units
SCF Done: -670.378346043 Eh
Zero-point correction 0.294810 Eh
Thermal correction to Energy 0.311368 Eh
Thermal correction to Enthalpy 0.312312 Eh
Thermal correction to Gibbs Free Energy 0.249796 Eh
Sum of electronic and zero-point Energies -670.083536 Eh
Sum of electronic and thermal Energies -670.066978 Eh
Sum of electronic and thermal Enthalpies -670.066034 Eh
Sum of electronic and thermal Free Energies -670.128550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5331 -2.2619 1.1381 7.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3730 -98.9329 -95.5826 18.0532 2.7102 5.7106

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Energies

Energy Value Units
SCF Done: -670.378346043 Eh

Energy Value Units
HF -670.378346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5331 -2.2619 1.1381 7.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3730 -98.9329 -95.5826 18.0532 2.7102 5.7106

JOB |

Energies

Energy Value Units
SCF Done: -670.378346043 Eh

Energy Value Units
HF -670.378346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5331 -2.2619 1.1381 7.0066

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3730 -98.9329 -95.5826 18.0532 2.7102 5.7106

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.422389780 Eh

Energy Value Units
HF -670.4223898 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5390 -2.2510 1.1629 7.0127

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4454 -98.7389 -95.2355 17.8806 2.8211 5.6595

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