GENERAL INFO

Title: enoxastrobin_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424303
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

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Energies

Energy Value Units
SCF Done: -1667.78633454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3239 1.1720 -0.5221 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0109 -152.0235 -161.8701 -21.4146 -8.7547 10.1331

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Energies

Energy Value Units
SCF Done: -1667.78633454 Eh
Zero-point correction 0.394783 Eh
Thermal correction to Energy 0.422524 Eh
Thermal correction to Enthalpy 0.423468 Eh
Thermal correction to Gibbs Free Energy 0.333086 Eh
Sum of electronic and zero-point Energies -1667.391552 Eh
Sum of electronic and thermal Energies -1667.363810 Eh
Sum of electronic and thermal Enthalpies -1667.362866 Eh
Sum of electronic and thermal Free Energies -1667.453248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3238 1.1720 -0.5221 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0109 -152.0235 -161.8701 -21.4146 -8.7547 10.1331

JOB |

Energies

Energy Value Units
SCF Done: -1667.78633454 Eh

Energy Value Units
HF -1667.7863345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3238 1.1720 -0.5221 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0109 -152.0235 -161.8701 -21.4146 -8.7547 10.1331

JOB |

Energies

Energy Value Units
SCF Done: -1667.78633454 Eh

Energy Value Units
HF -1667.7863345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3238 1.1720 -0.5221 3.5629

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0109 -152.0235 -161.8701 -21.4146 -8.7547 10.1331

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1667.87462972 Eh

Energy Value Units
HF -1667.8746297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4838 1.2948 -0.5540 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.6420 -152.2460 -161.5942 -21.2060 -8.5928 9.7936

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