GENERAL INFO

Title: metominostrobin_Z_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233685
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: -954.768766332 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1375 0.0396 4.9423 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5436 -110.1521 -127.8496 11.4127 9.9089 -8.4044

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Energies

Energy Value Units
SCF Done: -954.768766332 Eh
Zero-point correction 0.292276 Eh
Thermal correction to Energy 0.312040 Eh
Thermal correction to Enthalpy 0.312984 Eh
Thermal correction to Gibbs Free Energy 0.241858 Eh
Sum of electronic and zero-point Energies -954.476490 Eh
Sum of electronic and thermal Energies -954.456726 Eh
Sum of electronic and thermal Enthalpies -954.455782 Eh
Sum of electronic and thermal Free Energies -954.526908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1375 0.0396 4.9423 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5436 -110.1521 -127.8496 11.4127 9.9089 -8.4044

JOB |

Energies

Energy Value Units
SCF Done: -954.768766332 Eh

Energy Value Units
HF -954.7687663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1375 0.0396 4.9423 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5436 -110.1521 -127.8496 11.4127 9.9089 -8.4044

JOB |

Energies

Energy Value Units
SCF Done: -954.768766332 Eh

Energy Value Units
HF -954.7687663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1375 0.0396 4.9423 5.8542

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5436 -110.1521 -127.8496 11.4127 9.9089 -8.4044

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.835016021 Eh

Energy Value Units
HF -954.835016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1495 0.0235 4.7588 5.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9961 -109.9893 -127.7187 11.2639 9.7100 -8.2876

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