GENERAL INFO

Title: fluoxastrobin_E_CONF20_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233755
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: -1274.66872242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 5.1798 -2.5311 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5734 -146.1012 -126.3918 19.9141 -10.6802 9.4182

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Energies

Energy Value Units
SCF Done: -1274.66872242 Eh
Zero-point correction 0.277889 Eh
Thermal correction to Energy 0.299310 Eh
Thermal correction to Enthalpy 0.300254 Eh
Thermal correction to Gibbs Free Energy 0.226293 Eh
Sum of electronic and zero-point Energies -1274.390834 Eh
Sum of electronic and thermal Energies -1274.369413 Eh
Sum of electronic and thermal Enthalpies -1274.368469 Eh
Sum of electronic and thermal Free Energies -1274.442429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 5.1798 -2.5311 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5734 -146.1012 -126.3918 19.9141 -10.6802 9.4182

JOB |

Energies

Energy Value Units
SCF Done: -1274.66872242 Eh

Energy Value Units
HF -1274.6687224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 5.1798 -2.5311 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5734 -146.1012 -126.3918 19.9141 -10.6802 9.4182

JOB |

Energies

Energy Value Units
SCF Done: -1274.66872242 Eh

Energy Value Units
HF -1274.6687224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9376 5.1798 -2.5311 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5734 -146.1012 -126.3918 19.9141 -10.6802 9.4182

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1274.75769550 Eh

Energy Value Units
HF -1274.7576955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7685 5.0140 -2.5261 5.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7722 -145.4190 -126.2229 19.9584 -10.7396 9.1105

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