GENERAL INFO

Title: azoxystrobin_Z_CONF128_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424436
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: -1389.35762530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 -4.7812 -0.7569 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8750 -177.6241 -154.2713 -9.6581 10.2487 -2.5734

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Energies

Energy Value Units
SCF Done: -1389.35762530 Eh
Zero-point correction 0.352258 Eh
Thermal correction to Energy 0.378872 Eh
Thermal correction to Enthalpy 0.379817 Eh
Thermal correction to Gibbs Free Energy 0.292362 Eh
Sum of electronic and zero-point Energies -1389.005368 Eh
Sum of electronic and thermal Energies -1388.978753 Eh
Sum of electronic and thermal Enthalpies -1388.977809 Eh
Sum of electronic and thermal Free Energies -1389.065263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 -4.7812 -0.7569 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8750 -177.6241 -154.2713 -9.6581 10.2487 -2.5734

JOB |

Energies

Energy Value Units
SCF Done: -1389.35762530 Eh

Energy Value Units
HF -1389.3576253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 -4.7812 -0.7569 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8750 -177.6241 -154.2713 -9.6581 10.2487 -2.5734

JOB |

Energies

Energy Value Units
SCF Done: -1389.35762530 Eh

Energy Value Units
HF -1389.3576253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4260 -4.7812 -0.7569 5.4146

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8750 -177.6241 -154.2713 -9.6581 10.2487 -2.5734

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.45782717 Eh

Energy Value Units
HF -1389.4578272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4502 -4.8374 -0.8371 5.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0489 -177.3401 -154.2501 -9.7864 10.0070 -2.3972

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