GENERAL INFO

Title: Chlorfenapyr_CONF17_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343206
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H11BrClF3N2O
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: -4097.16338231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6298 7.5804 3.3648 9.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3063 -162.4744 -152.1794 -11.6358 -1.3593 -7.4410

JOB |

Energies

Energy Value Units
SCF Done: -4097.16338231 Eh
Zero-point correction 0.235556 Eh
Thermal correction to Energy 0.257517 Eh
Thermal correction to Enthalpy 0.258462 Eh
Thermal correction to Gibbs Free Energy 0.180772 Eh
Sum of electronic and zero-point Energies -4096.927827 Eh
Sum of electronic and thermal Energies -4096.905865 Eh
Sum of electronic and thermal Enthalpies -4096.904921 Eh
Sum of electronic and thermal Free Energies -4096.982611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6298 7.5804 3.3648 9.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3063 -162.4744 -152.1794 -11.6358 -1.3593 -7.4410

JOB |

Energies

Energy Value Units
SCF Done: -4097.16338231 Eh

Energy Value Units
HF -4097.1633823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6298 7.5804 3.3648 9.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3063 -162.4744 -152.1794 -11.6358 -1.3593 -7.4410

JOB |

Energies

Energy Value Units
SCF Done: -4097.16338231 Eh

Energy Value Units
HF -4097.1633823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6298 7.5804 3.3648 9.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3063 -162.4744 -152.1794 -11.6358 -1.3593 -7.4410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.24399185 Eh

Energy Value Units
HF -4097.2439919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5055 7.7159 3.3087 9.0978

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1200 -162.4938 -151.4415 -10.9763 -1.2016 -7.6072

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