GENERAL INFO

Title: Halofenozide_CONF4_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/344607
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H19ClN2O2
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: -1417.86445780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5195 -2.2091 -6.6625 8.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1239 -122.8080 -141.2864 -8.8917 -7.0993 8.4412

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445780 Eh
Zero-point correction 0.336478 Eh
Thermal correction to Energy 0.358082 Eh
Thermal correction to Enthalpy 0.359026 Eh
Thermal correction to Gibbs Free Energy 0.283394 Eh
Sum of electronic and zero-point Energies -1417.527980 Eh
Sum of electronic and thermal Energies -1417.506376 Eh
Sum of electronic and thermal Enthalpies -1417.505432 Eh
Sum of electronic and thermal Free Energies -1417.581064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5195 -2.2091 -6.6625 8.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1239 -122.8080 -141.2864 -8.8917 -7.0993 8.4412

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445780 Eh

Energy Value Units
HF -1417.8644578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5195 -2.2091 -6.6625 8.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1239 -122.8080 -141.2864 -8.8917 -7.0993 8.4412

JOB |

Energies

Energy Value Units
SCF Done: -1417.86445780 Eh

Energy Value Units
HF -1417.8644578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5195 -2.2091 -6.6625 8.3483

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1239 -122.8080 -141.2864 -8.8917 -7.0993 8.4412

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1417.93304631 Eh

Energy Value Units
HF -1417.9330463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4658 -2.2096 -6.6265 8.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.6078 -122.8295 -141.0712 -8.6852 -7.1622 8.2302

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