GENERAL INFO

Title: azoxystrobin_E_CONF158_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233889
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1389.36402355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 -5.5145 -4.1886 7.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7162 -173.2008 -155.4766 -10.5045 -27.8531 -10.2822

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Energies

Energy Value Units
SCF Done: -1389.36402355 Eh
Zero-point correction 0.352703 Eh
Thermal correction to Energy 0.379299 Eh
Thermal correction to Enthalpy 0.380243 Eh
Thermal correction to Gibbs Free Energy 0.292074 Eh
Sum of electronic and zero-point Energies -1389.011320 Eh
Sum of electronic and thermal Energies -1388.984724 Eh
Sum of electronic and thermal Enthalpies -1388.983780 Eh
Sum of electronic and thermal Free Energies -1389.071950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 -5.5145 -4.1886 7.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7162 -173.2008 -155.4766 -10.5045 -27.8531 -10.2822

JOB |

Energies

Energy Value Units
SCF Done: -1389.36402355 Eh

Energy Value Units
HF -1389.3640236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 -5.5145 -4.1886 7.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7162 -173.2008 -155.4766 -10.5045 -27.8531 -10.2822

JOB |

Energies

Energy Value Units
SCF Done: -1389.36402355 Eh

Energy Value Units
HF -1389.3640236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1416 -5.5145 -4.1886 7.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7162 -173.2008 -155.4766 -10.5045 -27.8531 -10.2822

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.46403191 Eh

Energy Value Units
HF -1389.4640319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2204 -5.2790 -4.1974 6.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1744 -172.9887 -155.9047 -9.9705 -27.5477 -10.1851

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