GENERAL INFO

Title: enoxastrobin_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424302
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H22ClNO4
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: -1667.78782722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 -0.4998 0.8869 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1016 -163.3744 -166.3274 -10.6018 11.6483 1.5461

JOB |

Energies

Energy Value Units
SCF Done: -1667.78782722 Eh
Zero-point correction 0.394580 Eh
Thermal correction to Energy 0.422305 Eh
Thermal correction to Enthalpy 0.423249 Eh
Thermal correction to Gibbs Free Energy 0.332916 Eh
Sum of electronic and zero-point Energies -1667.393247 Eh
Sum of electronic and thermal Energies -1667.365522 Eh
Sum of electronic and thermal Enthalpies -1667.364578 Eh
Sum of electronic and thermal Free Energies -1667.454911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 -0.4998 0.8869 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1016 -163.3744 -166.3274 -10.6018 11.6483 1.5461

JOB |

Energies

Energy Value Units
SCF Done: -1667.78782722 Eh

Energy Value Units
HF -1667.7878272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 -0.4998 0.8869 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1016 -163.3744 -166.3274 -10.6018 11.6483 1.5461

JOB |

Energies

Energy Value Units
SCF Done: -1667.78782722 Eh

Energy Value Units
HF -1667.7878272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 -0.4998 0.8869 1.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1016 -163.3744 -166.3274 -10.6018 11.6483 1.5461

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.87611654 Eh

Energy Value Units
HF -1667.8761165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1102 -0.4128 0.8139 0.9192

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.1132 -163.5658 -166.1628 -10.7704 11.3679 1.8440

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