GENERAL INFO

Title: picoxystrobin_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233634
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H16F3NO4
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1351.15886958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 1.4834 1.0120 2.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0538 -122.6383 -149.8929 -6.6173 0.2860 4.0332

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Energies

Energy Value Units
SCF Done: -1351.15886958 Eh
Zero-point correction 0.314032 Eh
Thermal correction to Energy 0.338088 Eh
Thermal correction to Enthalpy 0.339032 Eh
Thermal correction to Gibbs Free Energy 0.258187 Eh
Sum of electronic and zero-point Energies -1350.844837 Eh
Sum of electronic and thermal Energies -1350.820782 Eh
Sum of electronic and thermal Enthalpies -1350.819838 Eh
Sum of electronic and thermal Free Energies -1350.900683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 1.4834 1.0120 2.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0538 -122.6383 -149.8929 -6.6173 0.2860 4.0332

JOB |

Energies

Energy Value Units
SCF Done: -1351.15886958 Eh

Energy Value Units
HF -1351.1588696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 1.4834 1.0120 2.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0538 -122.6383 -149.8929 -6.6173 0.2860 4.0332

JOB |

Energies

Energy Value Units
SCF Done: -1351.15886958 Eh

Energy Value Units
HF -1351.1588696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2948 1.4834 1.0120 2.2139

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0538 -122.6383 -149.8929 -6.6173 0.2860 4.0332

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1351.25039128 Eh

Energy Value Units
HF -1351.2503913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4261 1.3396 1.1158 2.2524

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5789 -122.5627 -149.5048 -6.3587 0.1892 4.2501

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