GENERAL INFO

Title: dimethirimol_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/381015
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: -670.368652371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4137 2.3837 1.3024 6.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0915 -100.6651 -94.7933 -13.4249 3.1495 -4.4850

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Energies

Energy Value Units
SCF Done: -670.368652371 Eh
Zero-point correction 0.293930 Eh
Thermal correction to Energy 0.311016 Eh
Thermal correction to Enthalpy 0.311960 Eh
Thermal correction to Gibbs Free Energy 0.248121 Eh
Sum of electronic and zero-point Energies -670.074723 Eh
Sum of electronic and thermal Energies -670.057637 Eh
Sum of electronic and thermal Enthalpies -670.056693 Eh
Sum of electronic and thermal Free Energies -670.120532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4137 2.3837 1.3024 6.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0915 -100.6651 -94.7933 -13.4249 3.1495 -4.4850

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Energies

Energy Value Units
SCF Done: -670.368652371 Eh

Energy Value Units
HF -670.3686524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4137 2.3837 1.3024 6.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0915 -100.6651 -94.7933 -13.4249 3.1495 -4.4850

JOB |

Energies

Energy Value Units
SCF Done: -670.368652371 Eh

Energy Value Units
HF -670.3686524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4137 2.3837 1.3024 6.9651

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0915 -100.6651 -94.7933 -13.4249 3.1495 -4.4850

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -670.413370083 Eh

Energy Value Units
HF -670.4133701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3927 2.3803 1.3021 6.9447

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3156 -100.5006 -94.4678 -13.2318 3.1891 -4.4305

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