GENERAL INFO

Title: enoxastrobin_CONF51_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424300
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: -1667.78781192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 -0.4611 0.7372 0.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4636 -162.9781 -167.1448 -9.8435 11.7581 2.2522

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Energies

Energy Value Units
SCF Done: -1667.78781192 Eh
Zero-point correction 0.394607 Eh
Thermal correction to Energy 0.422311 Eh
Thermal correction to Enthalpy 0.423256 Eh
Thermal correction to Gibbs Free Energy 0.332250 Eh
Sum of electronic and zero-point Energies -1667.393205 Eh
Sum of electronic and thermal Energies -1667.365501 Eh
Sum of electronic and thermal Enthalpies -1667.364556 Eh
Sum of electronic and thermal Free Energies -1667.455562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 -0.4611 0.7372 0.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4636 -162.9781 -167.1448 -9.8435 11.7581 2.2522

JOB |

Energies

Energy Value Units
SCF Done: -1667.78781192 Eh

Energy Value Units
HF -1667.7878119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 -0.4611 0.7372 0.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4636 -162.9781 -167.1448 -9.8435 11.7581 2.2522

JOB |

Energies

Energy Value Units
SCF Done: -1667.78781192 Eh

Energy Value Units
HF -1667.7878119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1858 -0.4611 0.7372 0.8891

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4636 -162.9781 -167.1448 -9.8435 11.7581 2.2521

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1667.87610080 Eh

Energy Value Units
HF -1667.8761008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1244 -0.3767 0.6613 0.7712

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4623 -163.1555 -166.9837 -10.0057 11.4740 2.5415

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