GENERAL INFO

Title: isopyrazam_anti_CONF47_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/250190
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: -1215.55419870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 -0.4632 -2.3277 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7973 -149.8255 -162.1762 2.4728 -28.0794 7.0122

JOB |

Energies

Energy Value Units
SCF Done: -1215.55419870 Eh
Zero-point correction 0.402681 Eh
Thermal correction to Energy 0.426348 Eh
Thermal correction to Enthalpy 0.427292 Eh
Thermal correction to Gibbs Free Energy 0.347110 Eh
Sum of electronic and zero-point Energies -1215.151518 Eh
Sum of electronic and thermal Energies -1215.127850 Eh
Sum of electronic and thermal Enthalpies -1215.126906 Eh
Sum of electronic and thermal Free Energies -1215.207089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 -0.4632 -2.3277 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7973 -149.8255 -162.1762 2.4728 -28.0794 7.0122

JOB |

Energies

Energy Value Units
SCF Done: -1215.55419870 Eh

Energy Value Units
HF -1215.5541987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 -0.4632 -2.3277 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7973 -149.8255 -162.1762 2.4728 -28.0794 7.0122

JOB |

Energies

Energy Value Units
SCF Done: -1215.55419870 Eh

Energy Value Units
HF -1215.5541987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2310 -0.4632 -2.3277 2.6736

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7973 -149.8255 -162.1762 2.4728 -28.0794 7.0122

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1215.63179151 Eh

Energy Value Units
HF -1215.6317915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2939 -0.4851 -2.2166 2.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6475 -149.7274 -161.4885 2.5658 -27.1863 6.9041

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