GENERAL INFO

Title: metominostrobin_Z_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233684
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

JOB |

Energies

Energy Value Units
SCF Done: -954.767691509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8361 3.6048 5.7413 7.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0976 -117.6192 -119.1652 3.9143 1.6762 -3.9668

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Energies

Energy Value Units
SCF Done: -954.767691509 Eh
Zero-point correction 0.292353 Eh
Thermal correction to Energy 0.312018 Eh
Thermal correction to Enthalpy 0.312963 Eh
Thermal correction to Gibbs Free Energy 0.242598 Eh
Sum of electronic and zero-point Energies -954.475338 Eh
Sum of electronic and thermal Energies -954.455673 Eh
Sum of electronic and thermal Enthalpies -954.454729 Eh
Sum of electronic and thermal Free Energies -954.525093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8361 3.6048 5.7413 7.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0976 -117.6192 -119.1652 3.9143 1.6762 -3.9668

JOB |

Energies

Energy Value Units
SCF Done: -954.767691509 Eh

Energy Value Units
HF -954.7676915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8361 3.6048 5.7413 7.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0976 -117.6192 -119.1652 3.9143 1.6762 -3.9668

JOB |

Energies

Energy Value Units
SCF Done: -954.767691509 Eh

Energy Value Units
HF -954.7676915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8361 3.6048 5.7413 7.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0976 -117.6192 -119.1652 3.9143 1.6762 -3.9668

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.834048926 Eh

Energy Value Units
HF -954.8340489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8147 3.4912 5.6057 6.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8596 -117.5727 -118.8061 3.6429 1.7095 -4.1047

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