GENERAL INFO

Title: fluoxastrobin_E_CONF43_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233752
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: -1274.66886810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3161 3.6557 5.2661 6.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0121 -139.5531 -142.3786 -40.2171 -9.9048 -5.4410

JOB |

Energies

Energy Value Units
SCF Done: -1274.66886810 Eh
Zero-point correction 0.277940 Eh
Thermal correction to Energy 0.299253 Eh
Thermal correction to Enthalpy 0.300197 Eh
Thermal correction to Gibbs Free Energy 0.226119 Eh
Sum of electronic and zero-point Energies -1274.390929 Eh
Sum of electronic and thermal Energies -1274.369615 Eh
Sum of electronic and thermal Enthalpies -1274.368671 Eh
Sum of electronic and thermal Free Energies -1274.442749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3161 3.6557 5.2661 6.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0121 -139.5531 -142.3786 -40.2171 -9.9048 -5.4410

JOB |

Energies

Energy Value Units
SCF Done: -1274.66886810 Eh

Energy Value Units
HF -1274.6688681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3161 3.6557 5.2661 6.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0121 -139.5531 -142.3786 -40.2171 -9.9048 -5.4410

JOB |

Energies

Energy Value Units
SCF Done: -1274.66886810 Eh

Energy Value Units
HF -1274.6688681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3161 3.6557 5.2661 6.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0121 -139.5531 -142.3786 -40.2171 -9.9048 -5.4410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1274.75796937 Eh

Energy Value Units
HF -1274.7579694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2081 3.6495 5.1063 6.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5625 -139.5330 -141.6739 -39.5693 -9.9345 -5.3235

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