GENERAL INFO

Title: isopyrazam_anti_CONF23_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250202
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H23F2N3O
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: -1215.55547249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 -4.5165 1.5706 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0269 -136.7971 -163.9538 -19.6927 -2.4863 4.6849

JOB |

Energies

Energy Value Units
SCF Done: -1215.55547249 Eh
Zero-point correction 0.402631 Eh
Thermal correction to Energy 0.426294 Eh
Thermal correction to Enthalpy 0.427238 Eh
Thermal correction to Gibbs Free Energy 0.347441 Eh
Sum of electronic and zero-point Energies -1215.152842 Eh
Sum of electronic and thermal Energies -1215.129178 Eh
Sum of electronic and thermal Enthalpies -1215.128234 Eh
Sum of electronic and thermal Free Energies -1215.208031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 -4.5165 1.5706 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0269 -136.7971 -163.9538 -19.6927 -2.4863 4.6849

JOB |

Energies

Energy Value Units
SCF Done: -1215.55547249 Eh

Energy Value Units
HF -1215.5554725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 -4.5165 1.5706 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0269 -136.7971 -163.9538 -19.6927 -2.4863 4.6849

JOB |

Energies

Energy Value Units
SCF Done: -1215.55547249 Eh

Energy Value Units
HF -1215.5554725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5222 -4.5165 1.5706 5.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0269 -136.7971 -163.9538 -19.6927 -2.4863 4.6849

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.63297500 Eh

Energy Value Units
HF -1215.632975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4769 -4.4297 1.5836 5.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4801 -136.8955 -163.2601 -19.1373 -2.4212 4.6343

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