GENERAL INFO

Title: metominostrobin_Z_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233683
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: -954.767691533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8364 3.6064 5.7385 7.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0860 -117.6281 -119.1646 3.9131 1.6699 -3.9594

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Energies

Energy Value Units
SCF Done: -954.767691533 Eh
Zero-point correction 0.292354 Eh
Thermal correction to Energy 0.312020 Eh
Thermal correction to Enthalpy 0.312965 Eh
Thermal correction to Gibbs Free Energy 0.242591 Eh
Sum of electronic and zero-point Energies -954.475338 Eh
Sum of electronic and thermal Energies -954.455671 Eh
Sum of electronic and thermal Enthalpies -954.454727 Eh
Sum of electronic and thermal Free Energies -954.525100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8364 3.6064 5.7385 7.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0860 -117.6281 -119.1646 3.9131 1.6699 -3.9594

JOB |

Energies

Energy Value Units
SCF Done: -954.767691533 Eh

Energy Value Units
HF -954.7676915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8364 3.6064 5.7385 7.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0860 -117.6281 -119.1646 3.9131 1.6699 -3.9594

JOB |

Energies

Energy Value Units
SCF Done: -954.767691533 Eh

Energy Value Units
HF -954.7676915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8364 3.6064 5.7385 7.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0860 -117.6281 -119.1646 3.9131 1.6699 -3.9594

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -954.834050080 Eh

Energy Value Units
HF -954.8340501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8149 3.4928 5.6030 6.8474

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8479 -117.5816 -118.8056 3.6416 1.7036 -4.0975

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