GENERAL INFO

Title: isopyrazam_anti_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424062
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: -1215.55664727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1155 -0.4392 5.7927 9.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4141 -152.0170 -143.4471 -0.7927 -6.4645 -4.6942

JOB |

Energies

Energy Value Units
SCF Done: -1215.55664727 Eh
Zero-point correction 0.402689 Eh
Thermal correction to Energy 0.426258 Eh
Thermal correction to Enthalpy 0.427202 Eh
Thermal correction to Gibbs Free Energy 0.348630 Eh
Sum of electronic and zero-point Energies -1215.153958 Eh
Sum of electronic and thermal Energies -1215.130389 Eh
Sum of electronic and thermal Enthalpies -1215.129445 Eh
Sum of electronic and thermal Free Energies -1215.208018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1155 -0.4392 5.7927 9.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4141 -152.0170 -143.4471 -0.7927 -6.4645 -4.6942

JOB |

Energies

Energy Value Units
SCF Done: -1215.55664727 Eh

Energy Value Units
HF -1215.5566473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1155 -0.4392 5.7927 9.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4141 -152.0170 -143.4471 -0.7927 -6.4645 -4.6942

JOB |

Energies

Energy Value Units
SCF Done: -1215.55664727 Eh

Energy Value Units
HF -1215.5566473 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1155 -0.4392 5.7927 9.9804

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4141 -152.0170 -143.4471 -0.7927 -6.4645 -4.6942

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.63398463 Eh

Energy Value Units
HF -1215.6339846 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9825 -0.3468 5.6665 9.7954

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.8357 -151.8761 -143.1731 -0.9279 -6.6675 -4.7382

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