GENERAL INFO

Title: epyrifenacil_CONF74_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/286510
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H16ClF4N3O6
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: -2285.68097165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4201 2.1580 -4.3287 7.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6356 -184.3143 -227.7625 -7.7261 4.8624 -18.2115

JOB |

Energies

Energy Value Units
SCF Done: -2285.68097165 Eh
Zero-point correction 0.356667 Eh
Thermal correction to Energy 0.388128 Eh
Thermal correction to Enthalpy 0.389073 Eh
Thermal correction to Gibbs Free Energy 0.291984 Eh
Sum of electronic and zero-point Energies -2285.324304 Eh
Sum of electronic and thermal Energies -2285.292843 Eh
Sum of electronic and thermal Enthalpies -2285.291899 Eh
Sum of electronic and thermal Free Energies -2285.388987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4201 2.1580 -4.3287 7.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6356 -184.3143 -227.7625 -7.7261 4.8624 -18.2115

JOB |

Energies

Energy Value Units
SCF Done: -2285.68097165 Eh

Energy Value Units
HF -2285.6809717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4201 2.1580 -4.3287 7.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6356 -184.3143 -227.7625 -7.7261 4.8624 -18.2115

JOB |

Energies

Energy Value Units
SCF Done: -2285.68097165 Eh

Energy Value Units
HF -2285.6809717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4201 2.1580 -4.3287 7.2645

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.6356 -184.3143 -227.7625 -7.7261 4.8624 -18.2115

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2285.81212509 Eh

Energy Value Units
HF -2285.8121251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4872 1.9747 -4.3819 7.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6068 -184.3163 -227.2053 -7.2305 5.0621 -17.9545

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