GENERAL INFO

Title: metominostrobin_Z_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423960
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O3
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: -954.768764888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1471 -0.0672 4.9292 5.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3023 -110.4462 -127.8026 11.3805 -9.8506 8.4872

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Energies

Energy Value Units
SCF Done: -954.768764888 Eh
Zero-point correction 0.292311 Eh
Thermal correction to Energy 0.312061 Eh
Thermal correction to Enthalpy 0.313005 Eh
Thermal correction to Gibbs Free Energy 0.241923 Eh
Sum of electronic and zero-point Energies -954.476453 Eh
Sum of electronic and thermal Energies -954.456704 Eh
Sum of electronic and thermal Enthalpies -954.455760 Eh
Sum of electronic and thermal Free Energies -954.526842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1471 -0.0672 4.9292 5.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3024 -110.4463 -127.8026 11.3805 -9.8506 8.4872

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Energies

Energy Value Units
SCF Done: -954.768764888 Eh

Energy Value Units
HF -954.7687649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1471 -0.0672 4.9292 5.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3024 -110.4463 -127.8026 11.3805 -9.8506 8.4872

JOB |

Energies

Energy Value Units
SCF Done: -954.768764888 Eh

Energy Value Units
HF -954.7687649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1471 -0.0672 4.9292 5.8486

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3024 -110.4463 -127.8026 11.3805 -9.8506 8.4872

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.835012075 Eh

Energy Value Units
HF -954.8350121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1592 -0.0519 4.7458 5.7013

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7576 -110.2795 -127.6734 11.2372 -9.6529 8.3687

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