GENERAL INFO

Title: fluoxastrobin_E_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233753
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: -1274.67004969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 -6.0226 4.7081 7.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9755 -115.0716 -134.8843 10.4343 9.9545 -1.4406

JOB |

Energies

Energy Value Units
SCF Done: -1274.67004969 Eh
Zero-point correction 0.277827 Eh
Thermal correction to Energy 0.299227 Eh
Thermal correction to Enthalpy 0.300171 Eh
Thermal correction to Gibbs Free Energy 0.226121 Eh
Sum of electronic and zero-point Energies -1274.392222 Eh
Sum of electronic and thermal Energies -1274.370822 Eh
Sum of electronic and thermal Enthalpies -1274.369878 Eh
Sum of electronic and thermal Free Energies -1274.443929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 -6.0226 4.7081 7.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9755 -115.0716 -134.8843 10.4343 9.9545 -1.4406

JOB |

Energies

Energy Value Units
SCF Done: -1274.67004969 Eh

Energy Value Units
HF -1274.6700497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 -6.0226 4.7081 7.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9755 -115.0716 -134.8843 10.4343 9.9545 -1.4406

JOB |

Energies

Energy Value Units
SCF Done: -1274.67004969 Eh

Energy Value Units
HF -1274.6700497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9335 -6.0226 4.7081 7.8852

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9755 -115.0716 -134.8843 10.4343 9.9545 -1.4406

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.75897582 Eh

Energy Value Units
HF -1274.7589758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9983 -5.8492 4.5199 7.6574

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.0060 -114.8511 -134.4092 10.3520 9.6880 -1.6482

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