GENERAL INFO

Title: fluoxastrobin_E_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424164
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H13FN4O5
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: -1274.66953506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -5.5151 5.6692 8.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0740 -113.3224 -136.2197 -8.3567 -10.8843 0.4986

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Energies

Energy Value Units
SCF Done: -1274.66953506 Eh
Zero-point correction 0.277725 Eh
Thermal correction to Energy 0.298244 Eh
Thermal correction to Enthalpy 0.299188 Eh
Thermal correction to Gibbs Free Energy 0.228197 Eh
Sum of electronic and zero-point Energies -1274.391810 Eh
Sum of electronic and thermal Energies -1274.371291 Eh
Sum of electronic and thermal Enthalpies -1274.370347 Eh
Sum of electronic and thermal Free Energies -1274.441338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -5.5151 5.6692 8.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0740 -113.3224 -136.2197 -8.3567 -10.8843 0.4986

JOB |

Energies

Energy Value Units
SCF Done: -1274.66953506 Eh

Energy Value Units
HF -1274.6695351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -5.5151 5.6692 8.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0740 -113.3224 -136.2197 -8.3567 -10.8843 0.4986

JOB |

Energies

Energy Value Units
SCF Done: -1274.66953506 Eh

Energy Value Units
HF -1274.6695351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1358 -5.5151 5.6692 8.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0740 -113.3224 -136.2197 -8.3567 -10.8843 0.4986

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1274.75856955 Eh

Energy Value Units
HF -1274.7585696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1909 -5.3737 5.4365 7.9519

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1397 -113.2647 -135.6604 -8.3591 -10.5715 0.1885

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