GENERAL INFO

Title: ethirimol_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/380999
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: -670.383413944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2087 -2.0933 0.9322 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2498 -99.7192 -94.0693 16.4256 6.1577 3.3579

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Energies

Energy Value Units
SCF Done: -670.383413944 Eh
Zero-point correction 0.294554 Eh
Thermal correction to Energy 0.311266 Eh
Thermal correction to Enthalpy 0.312210 Eh
Thermal correction to Gibbs Free Energy 0.249301 Eh
Sum of electronic and zero-point Energies -670.088860 Eh
Sum of electronic and thermal Energies -670.072148 Eh
Sum of electronic and thermal Enthalpies -670.071204 Eh
Sum of electronic and thermal Free Energies -670.134113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2087 -2.0933 0.9322 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2499 -99.7192 -94.0693 16.4256 6.1577 3.3579

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Energies

Energy Value Units
SCF Done: -670.383413944 Eh

Energy Value Units
HF -670.3834139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2087 -2.0933 0.9322 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2498 -99.7192 -94.0693 16.4256 6.1577 3.3579

JOB |

Energies

Energy Value Units
SCF Done: -670.383413944 Eh

Energy Value Units
HF -670.3834139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2087 -2.0933 0.9322 6.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2498 -99.7192 -94.0693 16.4256 6.1577 3.3579

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.427678208 Eh

Energy Value Units
HF -670.4276782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2163 -2.0817 0.9012 6.6173

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2295 -99.5234 -93.8066 16.2242 6.0440 3.2833

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