GENERAL INFO

Title: picoxystrobin_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423877
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: -1351.15826483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -3.5793 1.3668 3.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5967 -137.2432 -132.9181 20.4553 -13.3921 -6.3615

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Energies

Energy Value Units
SCF Done: -1351.15826483 Eh
Zero-point correction 0.313903 Eh
Thermal correction to Energy 0.337025 Eh
Thermal correction to Enthalpy 0.337969 Eh
Thermal correction to Gibbs Free Energy 0.259851 Eh
Sum of electronic and zero-point Energies -1350.844362 Eh
Sum of electronic and thermal Energies -1350.821240 Eh
Sum of electronic and thermal Enthalpies -1350.820295 Eh
Sum of electronic and thermal Free Energies -1350.898413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -3.5793 1.3668 3.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5967 -137.2431 -132.9181 20.4553 -13.3921 -6.3615

JOB |

Energies

Energy Value Units
SCF Done: -1351.15826483 Eh

Energy Value Units
HF -1351.1582648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -3.5793 1.3668 3.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5967 -137.2432 -132.9181 20.4553 -13.3921 -6.3615

JOB |

Energies

Energy Value Units
SCF Done: -1351.15826483 Eh

Energy Value Units
HF -1351.1582648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1456 -3.5793 1.3668 3.8341

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5967 -137.2432 -132.9181 20.4553 -13.3921 -6.3615

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1351.25000042 Eh

Energy Value Units
HF -1351.2500004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1710 -3.3503 1.3146 3.6030

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0886 -137.4412 -132.6717 20.3707 -13.2452 -6.0521

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