GENERAL INFO

Title: enoxastrobin_CONF142_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424304
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: -1667.78709805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4875 -3.5451 2.6198 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5567 -146.1484 -164.3184 -6.1208 2.5688 -4.8553

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Energies

Energy Value Units
SCF Done: -1667.78709805 Eh
Zero-point correction 0.394787 Eh
Thermal correction to Energy 0.422455 Eh
Thermal correction to Enthalpy 0.423399 Eh
Thermal correction to Gibbs Free Energy 0.333583 Eh
Sum of electronic and zero-point Energies -1667.392311 Eh
Sum of electronic and thermal Energies -1667.364643 Eh
Sum of electronic and thermal Enthalpies -1667.363699 Eh
Sum of electronic and thermal Free Energies -1667.453515 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4875 -3.5451 2.6198 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5567 -146.1484 -164.3184 -6.1208 2.5688 -4.8553

JOB |

Energies

Energy Value Units
SCF Done: -1667.78709805 Eh

Energy Value Units
HF -1667.787098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4875 -3.5451 2.6198 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5567 -146.1484 -164.3184 -6.1208 2.5688 -4.8553

JOB |

Energies

Energy Value Units
SCF Done: -1667.78709805 Eh

Energy Value Units
HF -1667.787098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4875 -3.5451 2.6198 5.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.5567 -146.1484 -164.3184 -6.1208 2.5688 -4.8553

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1667.87550544 Eh

Energy Value Units
HF -1667.8755054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4799 -3.4801 2.5676 5.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.7563 -146.5185 -164.0500 -6.2350 2.3138 -4.6168

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