GENERAL INFO

Title: azoxystrobin_Z_CONF169_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424430
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

JOB |

Energies

Energy Value Units
SCF Done: -1389.35977444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 -4.0058 -5.9593 7.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4898 -158.3140 -176.8383 18.2825 18.2392 -1.8180

JOB |

Energies

Energy Value Units
SCF Done: -1389.35977444 Eh
Zero-point correction 0.352606 Eh
Thermal correction to Energy 0.379151 Eh
Thermal correction to Enthalpy 0.380095 Eh
Thermal correction to Gibbs Free Energy 0.292562 Eh
Sum of electronic and zero-point Energies -1389.007169 Eh
Sum of electronic and thermal Energies -1388.980624 Eh
Sum of electronic and thermal Enthalpies -1388.979679 Eh
Sum of electronic and thermal Free Energies -1389.067213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 -4.0058 -5.9593 7.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4898 -158.3140 -176.8383 18.2825 18.2392 -1.8180

JOB |

Energies

Energy Value Units
SCF Done: -1389.35977444 Eh

Energy Value Units
HF -1389.3597744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 -4.0058 -5.9593 7.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4898 -158.3140 -176.8383 18.2825 18.2392 -1.8180

JOB |

Energies

Energy Value Units
SCF Done: -1389.35977444 Eh

Energy Value Units
HF -1389.3597744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3686 -4.0058 -5.9593 7.3098

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4898 -158.3140 -176.8383 18.2825 18.2392 -1.8180

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.45982476 Eh

Energy Value Units
HF -1389.4598248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3600 -3.9149 -5.7518 7.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5020 -158.2381 -176.6949 18.4006 17.6037 -2.0041

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