GENERAL INFO

Title: prochloraz_CONF870_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431998
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H16Cl3N3O2
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -2276.91217226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5320 -5.3396 6.5154 8.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2469 -167.1278 -160.2697 4.2063 -14.6673 -0.7290

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Energies

Energy Value Units
SCF Done: -2276.91217226 Eh
Zero-point correction 0.296163 Eh
Thermal correction to Energy 0.318495 Eh
Thermal correction to Enthalpy 0.319439 Eh
Thermal correction to Gibbs Free Energy 0.240753 Eh
Sum of electronic and zero-point Energies -2276.616009 Eh
Sum of electronic and thermal Energies -2276.593677 Eh
Sum of electronic and thermal Enthalpies -2276.592733 Eh
Sum of electronic and thermal Free Energies -2276.671419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5320 -5.3396 6.5154 8.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2469 -167.1278 -160.2697 4.2063 -14.6673 -0.7290

JOB |

Energies

Energy Value Units
SCF Done: -2276.91217226 Eh

Energy Value Units
HF -2276.9121723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5320 -5.3396 6.5154 8.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2469 -167.1278 -160.2697 4.2063 -14.6673 -0.7290

JOB |

Energies

Energy Value Units
SCF Done: -2276.91217226 Eh

Energy Value Units
HF -2276.9121723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5320 -5.3396 6.5154 8.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2469 -167.1278 -160.2697 4.2063 -14.6673 -0.7290

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2276.98938656 Eh

Energy Value Units
HF -2276.9893866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4752 -5.2324 6.3789 8.3812

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4755 -166.6162 -159.7855 4.2777 -14.5658 -0.8958

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