GENERAL INFO

Title: azoxystrobin_Z_CONF236_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424435
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C22H17N3O5
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: -1389.35895631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 -4.8075 -1.4891 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4510 -158.8702 -171.0210 -30.8783 -8.5929 8.5287

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Energies

Energy Value Units
SCF Done: -1389.35895631 Eh
Zero-point correction 0.352466 Eh
Thermal correction to Energy 0.378941 Eh
Thermal correction to Enthalpy 0.379885 Eh
Thermal correction to Gibbs Free Energy 0.293723 Eh
Sum of electronic and zero-point Energies -1389.006490 Eh
Sum of electronic and thermal Energies -1388.980015 Eh
Sum of electronic and thermal Enthalpies -1388.979071 Eh
Sum of electronic and thermal Free Energies -1389.065234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 -4.8075 -1.4891 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4510 -158.8702 -171.0210 -30.8783 -8.5929 8.5287

JOB |

Energies

Energy Value Units
SCF Done: -1389.35895631 Eh

Energy Value Units
HF -1389.3589563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 -4.8075 -1.4891 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4510 -158.8702 -171.0210 -30.8783 -8.5929 8.5287

JOB |

Energies

Energy Value Units
SCF Done: -1389.35895631 Eh

Energy Value Units
HF -1389.3589563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5988 -4.8075 -1.4891 5.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4510 -158.8702 -171.0210 -30.8783 -8.5929 8.5287

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.45937191 Eh

Energy Value Units
HF -1389.4593719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4857 -4.8219 -1.5645 5.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2409 -158.8543 -170.6401 -29.8987 -8.9200 8.2485

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