GENERAL INFO

Title: metominostrobin_E_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423972
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: -954.770625851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0921 3.1492 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5825 -101.7188 -125.8449 -2.0810 1.8426 -8.6742

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Energies

Energy Value Units
SCF Done: -954.770625851 Eh
Zero-point correction 0.292264 Eh
Thermal correction to Energy 0.312101 Eh
Thermal correction to Enthalpy 0.313046 Eh
Thermal correction to Gibbs Free Energy 0.241010 Eh
Sum of electronic and zero-point Energies -954.478362 Eh
Sum of electronic and thermal Energies -954.458524 Eh
Sum of electronic and thermal Enthalpies -954.457580 Eh
Sum of electronic and thermal Free Energies -954.529615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0921 3.1492 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5825 -101.7188 -125.8449 -2.0810 1.8426 -8.6742

JOB |

Energies

Energy Value Units
SCF Done: -954.770625851 Eh

Energy Value Units
HF -954.7706259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0921 3.1492 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5825 -101.7188 -125.8449 -2.0810 1.8426 -8.6742

JOB |

Energies

Energy Value Units
SCF Done: -954.770625851 Eh

Energy Value Units
HF -954.7706259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1218 -1.0921 3.1492 3.5169

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5825 -101.7188 -125.8449 -2.0810 1.8426 -8.6742

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.836791368 Eh

Energy Value Units
HF -954.8367914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1683 -1.0725 3.1926 3.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2128 -101.9835 -125.5950 -1.9307 1.8345 -8.4664

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