GENERAL INFO

Title: fluxapyroxad_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250941
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H12F5N3O
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: -1432.27927256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9241 -4.6986 -1.3677 6.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1560 -155.0330 -155.6219 -18.3979 17.2963 -6.0756

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Energies

Energy Value Units
SCF Done: -1432.27927256 Eh
Zero-point correction 0.274995 Eh
Thermal correction to Energy 0.298142 Eh
Thermal correction to Enthalpy 0.299086 Eh
Thermal correction to Gibbs Free Energy 0.220455 Eh
Sum of electronic and zero-point Energies -1432.004278 Eh
Sum of electronic and thermal Energies -1431.981130 Eh
Sum of electronic and thermal Enthalpies -1431.980186 Eh
Sum of electronic and thermal Free Energies -1432.058817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9241 -4.6986 -1.3678 6.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1560 -155.0330 -155.6219 -18.3979 17.2963 -6.0756

JOB |

Energies

Energy Value Units
SCF Done: -1432.27927256 Eh

Energy Value Units
HF -1432.2792726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9241 -4.6986 -1.3677 6.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1560 -155.0330 -155.6219 -18.3979 17.2963 -6.0756

JOB |

Energies

Energy Value Units
SCF Done: -1432.27927256 Eh

Energy Value Units
HF -1432.2792726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9241 -4.6986 -1.3677 6.9422

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1560 -155.0330 -155.6219 -18.3979 17.2963 -6.0756

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1432.37259049 Eh

Energy Value Units
HF -1432.3725905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8779 -4.4733 -1.2472 6.7350

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4137 -153.6551 -154.8221 -17.5267 17.0354 -6.0421

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