GENERAL INFO

Title: Chlorfenapyr_CONF10_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343207
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: -4097.16529450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 5.9432 -0.6919 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5920 -179.6820 -140.6207 -12.0710 3.3284 3.9537

JOB |

Energies

Energy Value Units
SCF Done: -4097.16529450 Eh
Zero-point correction 0.235904 Eh
Thermal correction to Energy 0.257642 Eh
Thermal correction to Enthalpy 0.258586 Eh
Thermal correction to Gibbs Free Energy 0.182186 Eh
Sum of electronic and zero-point Energies -4096.929390 Eh
Sum of electronic and thermal Energies -4096.907652 Eh
Sum of electronic and thermal Enthalpies -4096.906708 Eh
Sum of electronic and thermal Free Energies -4096.983108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 5.9432 -0.6919 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5920 -179.6820 -140.6207 -12.0710 3.3284 3.9537

JOB |

Energies

Energy Value Units
SCF Done: -4097.16529450 Eh

Energy Value Units
HF -4097.1652945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 5.9432 -0.6919 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5920 -179.6820 -140.6207 -12.0710 3.3284 3.9537

JOB |

Energies

Energy Value Units
SCF Done: -4097.16529450 Eh

Energy Value Units
HF -4097.1652945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4482 5.9432 -0.6919 6.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5920 -179.6820 -140.6207 -12.0710 3.3284 3.9537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.24565676 Eh

Energy Value Units
HF -4097.2456568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2797 6.1442 -0.7871 7.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2222 -178.9657 -140.2548 -11.4448 3.1593 4.1060

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