GENERAL INFO

Title: azoxystrobin_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233892
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: -1389.36348164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5212 -1.8810 -1.8511 5.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7600 -162.8535 -166.8664 1.4182 6.0066 -9.2591

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Energies

Energy Value Units
SCF Done: -1389.36348164 Eh
Zero-point correction 0.352569 Eh
Thermal correction to Energy 0.379069 Eh
Thermal correction to Enthalpy 0.380013 Eh
Thermal correction to Gibbs Free Energy 0.293639 Eh
Sum of electronic and zero-point Energies -1389.010912 Eh
Sum of electronic and thermal Energies -1388.984413 Eh
Sum of electronic and thermal Enthalpies -1388.983469 Eh
Sum of electronic and thermal Free Energies -1389.069843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5212 -1.8810 -1.8511 5.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7600 -162.8535 -166.8664 1.4182 6.0066 -9.2591

JOB |

Energies

Energy Value Units
SCF Done: -1389.36348164 Eh

Energy Value Units
HF -1389.3634816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5212 -1.8810 -1.8511 5.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7600 -162.8535 -166.8664 1.4182 6.0066 -9.2591

JOB |

Energies

Energy Value Units
SCF Done: -1389.36348164 Eh

Energy Value Units
HF -1389.3634816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5212 -1.8810 -1.8511 5.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7600 -162.8535 -166.8664 1.4182 6.0066 -9.2591

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.46366293 Eh

Energy Value Units
HF -1389.4636629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4399 -2.1250 -1.8756 5.2675

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6233 -162.5783 -166.7771 1.4744 6.1589 -9.4035

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