GENERAL INFO

Title: pydiflumetofen_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/423862
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16Cl3F2N3O2
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: -2514.72534895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0089 -9.6711 6.2828 12.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4125 -140.7756 -187.7450 -11.3834 15.5367 -3.0350

JOB |

Energies

Energy Value Units
SCF Done: -2514.72534895 Eh
Zero-point correction 0.307522 Eh
Thermal correction to Energy 0.333178 Eh
Thermal correction to Enthalpy 0.334123 Eh
Thermal correction to Gibbs Free Energy 0.248667 Eh
Sum of electronic and zero-point Energies -2514.417827 Eh
Sum of electronic and thermal Energies -2514.392171 Eh
Sum of electronic and thermal Enthalpies -2514.391226 Eh
Sum of electronic and thermal Free Energies -2514.476682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0089 -9.6711 6.2828 12.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4125 -140.7756 -187.7450 -11.3834 15.5367 -3.0350

JOB |

Energies

Energy Value Units
SCF Done: -2514.72534895 Eh

Energy Value Units
HF -2514.725349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0089 -9.6711 6.2828 12.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4125 -140.7756 -187.7450 -11.3834 15.5367 -3.0350

JOB |

Energies

Energy Value Units
SCF Done: -2514.72534895 Eh

Energy Value Units
HF -2514.725349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0089 -9.6711 6.2828 12.2097

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4125 -140.7756 -187.7450 -11.3834 15.5367 -3.0350

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2514.81445568 Eh

Energy Value Units
HF -2514.8144557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9085 -9.5195 6.2735 12.0521

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8624 -140.7519 -186.6508 -11.2907 14.9253 -2.9889

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