GENERAL INFO

Title: Chlorfenapyr_CONF18_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343205
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: -4097.16346221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1963 6.2020 1.1902 7.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5480 -173.0561 -146.7201 -12.7080 -3.9756 -16.0711

JOB |

Energies

Energy Value Units
SCF Done: -4097.16346221 Eh
Zero-point correction 0.235715 Eh
Thermal correction to Energy 0.257506 Eh
Thermal correction to Enthalpy 0.258451 Eh
Thermal correction to Gibbs Free Energy 0.181735 Eh
Sum of electronic and zero-point Energies -4096.927748 Eh
Sum of electronic and thermal Energies -4096.905956 Eh
Sum of electronic and thermal Enthalpies -4096.905012 Eh
Sum of electronic and thermal Free Energies -4096.981727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1963 6.2020 1.1902 7.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5480 -173.0561 -146.7201 -12.7080 -3.9756 -16.0711

JOB |

Energies

Energy Value Units
SCF Done: -4097.16346221 Eh

Energy Value Units
HF -4097.1634622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1963 6.2020 1.1902 7.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5480 -173.0561 -146.7201 -12.7080 -3.9756 -16.0711

JOB |

Energies

Energy Value Units
SCF Done: -4097.16346221 Eh

Energy Value Units
HF -4097.1634622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1963 6.2020 1.1902 7.0780

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.5480 -173.0561 -146.7201 -12.7080 -3.9756 -16.0711

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.24382547 Eh

Energy Value Units
HF -4097.2438255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0271 6.4090 1.2841 7.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1423 -172.5245 -146.1995 -12.0623 -3.7704 -15.8522

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