GENERAL INFO

Title: isopyrazam_anti_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424065
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: -1215.55657275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5986 -1.2681 -0.8472 4.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9264 -149.3589 -157.2279 -5.0495 -14.6729 6.1701

JOB |

Energies

Energy Value Units
SCF Done: -1215.55657275 Eh
Zero-point correction 0.402643 Eh
Thermal correction to Energy 0.426255 Eh
Thermal correction to Enthalpy 0.427199 Eh
Thermal correction to Gibbs Free Energy 0.347814 Eh
Sum of electronic and zero-point Energies -1215.153930 Eh
Sum of electronic and thermal Energies -1215.130318 Eh
Sum of electronic and thermal Enthalpies -1215.129373 Eh
Sum of electronic and thermal Free Energies -1215.208758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5986 -1.2681 -0.8472 4.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9264 -149.3589 -157.2278 -5.0495 -14.6729 6.1701

JOB |

Energies

Energy Value Units
SCF Done: -1215.55657275 Eh

Energy Value Units
HF -1215.5565728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5986 -1.2681 -0.8472 4.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9264 -149.3589 -157.2278 -5.0495 -14.6729 6.1701

JOB |

Energies

Energy Value Units
SCF Done: -1215.55657275 Eh

Energy Value Units
HF -1215.5565728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5986 -1.2681 -0.8472 4.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9264 -149.3589 -157.2278 -5.0495 -14.6729 6.1701

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.63401903 Eh

Energy Value Units
HF -1215.634019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5070 -1.2694 -0.7837 4.7475

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5713 -149.2772 -156.7529 -4.6911 -14.3586 6.1654

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