GENERAL INFO

Title: fluoxastrobin_Z_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424153
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: -1965.38005961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8771 -1.8109 2.0571 6.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4906 -174.2870 -178.5673 -10.1450 3.9308 4.1636

JOB |

Energies

Energy Value Units
SCF Done: -1965.38005961 Eh
Zero-point correction 0.347843 Eh
Thermal correction to Energy 0.375223 Eh
Thermal correction to Enthalpy 0.376167 Eh
Thermal correction to Gibbs Free Energy 0.287110 Eh
Sum of electronic and zero-point Energies -1965.032216 Eh
Sum of electronic and thermal Energies -1965.004836 Eh
Sum of electronic and thermal Enthalpies -1965.003892 Eh
Sum of electronic and thermal Free Energies -1965.092950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8771 -1.8109 2.0571 6.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4906 -174.2870 -178.5673 -10.1450 3.9308 4.1636

JOB |

Energies

Energy Value Units
SCF Done: -1965.38005961 Eh

Energy Value Units
HF -1965.3800596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8771 -1.8109 2.0571 6.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4906 -174.2870 -178.5673 -10.1450 3.9308 4.1636

JOB |

Energies

Energy Value Units
SCF Done: -1965.38005961 Eh

Energy Value Units
HF -1965.3800596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8771 -1.8109 2.0571 6.4847

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4906 -174.2870 -178.5673 -10.1450 3.9308 4.1636

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1965.49186654 Eh

Energy Value Units
HF -1965.4918665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7201 -1.6435 1.8398 6.2294

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4827 -173.9557 -177.9362 -9.9620 3.9288 3.7320

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