GENERAL INFO

Title: prochloraz_CONF374_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432000
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: -2276.91353556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0121 -4.4124 8.6007 9.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8464 -167.4573 -160.9277 1.5677 -19.9254 7.2367

JOB |

Energies

Energy Value Units
SCF Done: -2276.91353556 Eh
Zero-point correction 0.295871 Eh
Thermal correction to Energy 0.318399 Eh
Thermal correction to Enthalpy 0.319343 Eh
Thermal correction to Gibbs Free Energy 0.240354 Eh
Sum of electronic and zero-point Energies -2276.617665 Eh
Sum of electronic and thermal Energies -2276.595137 Eh
Sum of electronic and thermal Enthalpies -2276.594193 Eh
Sum of electronic and thermal Free Energies -2276.673182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0121 -4.4124 8.6007 9.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8464 -167.4573 -160.9277 1.5677 -19.9254 7.2367

JOB |

Energies

Energy Value Units
SCF Done: -2276.91353556 Eh

Energy Value Units
HF -2276.9135356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0121 -4.4124 8.6007 9.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8464 -167.4573 -160.9277 1.5677 -19.9254 7.2367

JOB |

Energies

Energy Value Units
SCF Done: -2276.91353556 Eh

Energy Value Units
HF -2276.9135356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0121 -4.4124 8.6007 9.7194

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8464 -167.4573 -160.9277 1.5677 -19.9254 7.2367

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2276.99110614 Eh

Energy Value Units
HF -2276.9911061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0660 -4.2955 8.4268 9.5183

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8729 -166.9688 -160.4892 1.6372 -19.6782 6.9101

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