GENERAL INFO

Title: metominostrobin_E_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423973
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: -954.770625814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1235 1.0917 3.1494 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5791 -101.7197 -125.8418 -2.0862 -1.8440 8.6726

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Energies

Energy Value Units
SCF Done: -954.770625814 Eh
Zero-point correction 0.292263 Eh
Thermal correction to Energy 0.312102 Eh
Thermal correction to Enthalpy 0.313046 Eh
Thermal correction to Gibbs Free Energy 0.240998 Eh
Sum of electronic and zero-point Energies -954.478363 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 -954.529628 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1235 1.0917 3.1494 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5791 -101.7197 -125.8418 -2.0862 -1.8440 8.6726

JOB |

Energies

Energy Value Units
SCF Done: -954.770625814 Eh

Energy Value Units
HF -954.7706258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1235 1.0917 3.1494 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5791 -101.7198 -125.8418 -2.0862 -1.8440 8.6726

JOB |

Energies

Energy Value Units
SCF Done: -954.770625814 Eh

Energy Value Units
HF -954.7706258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1235 1.0917 3.1494 3.5175

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5791 -101.7197 -125.8418 -2.0862 -1.8440 8.6726

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.836791917 Eh

Energy Value Units
HF -954.8367919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1700 1.0722 3.1928 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2095 -101.9844 -125.5920 -1.9358 -1.8358 8.4650

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