GENERAL INFO

Title: fluoxastrobin_Z_CONF5_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424151
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClFN4O5
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: -1965.37990803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3525 -0.9641 3.1030 6.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2012 -168.9648 -181.6040 6.5226 -5.5881 6.8072

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Energies

Energy Value Units
SCF Done: -1965.37990803 Eh
Zero-point correction 0.347833 Eh
Thermal correction to Energy 0.375178 Eh
Thermal correction to Enthalpy 0.376122 Eh
Thermal correction to Gibbs Free Energy 0.287754 Eh
Sum of electronic and zero-point Energies -1965.032075 Eh
Sum of electronic and thermal Energies -1965.004730 Eh
Sum of electronic and thermal Enthalpies -1965.003786 Eh
Sum of electronic and thermal Free Energies -1965.092154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3525 -0.9641 3.1030 6.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2012 -168.9648 -181.6040 6.5226 -5.5881 6.8072

JOB |

Energies

Energy Value Units
SCF Done: -1965.37990803 Eh

Energy Value Units
HF -1965.379908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3525 -0.9641 3.1030 6.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2012 -168.9648 -181.6040 6.5226 -5.5881 6.8072

JOB |

Energies

Energy Value Units
SCF Done: -1965.37990803 Eh

Energy Value Units
HF -1965.379908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3525 -0.9641 3.1030 6.2616

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2012 -168.9648 -181.6040 6.5226 -5.5881 6.8072

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1965.49169980 Eh

Energy Value Units
HF -1965.4916998 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2100 -0.8403 2.8377 5.9919

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3208 -168.9013 -180.7854 6.4873 -5.5204 6.2724

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