GENERAL INFO

Title: Chlorfenapyr_CONF26_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/343204
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: -4097.16214028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2350 7.5410 2.1837 8.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1680 -170.9011 -145.5315 -11.5238 0.1316 2.7459

JOB |

Energies

Energy Value Units
SCF Done: -4097.16214028 Eh
Zero-point correction 0.235615 Eh
Thermal correction to Energy 0.257531 Eh
Thermal correction to Enthalpy 0.258475 Eh
Thermal correction to Gibbs Free Energy 0.181156 Eh
Sum of electronic and zero-point Energies -4096.926526 Eh
Sum of electronic and thermal Energies -4096.904609 Eh
Sum of electronic and thermal Enthalpies -4096.903665 Eh
Sum of electronic and thermal Free Energies -4096.980984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2350 7.5410 2.1837 8.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1680 -170.9011 -145.5315 -11.5238 0.1316 2.7459

JOB |

Energies

Energy Value Units
SCF Done: -4097.16214028 Eh

Energy Value Units
HF -4097.1621403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2350 7.5410 2.1837 8.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1680 -170.9011 -145.5315 -11.5238 0.1316 2.7459

JOB |

Energies

Energy Value Units
SCF Done: -4097.16214028 Eh

Energy Value Units
HF -4097.1621403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2350 7.5410 2.1837 8.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.1680 -170.9011 -145.5315 -11.5238 0.1316 2.7459

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4097.24269428 Eh

Energy Value Units
HF -4097.2426943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1024 7.6420 2.1482 8.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0007 -170.7276 -144.8714 -10.7457 0.1769 2.4716

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