GENERAL INFO

Title: azoxystrobin_E_CONF41_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424443
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: -1389.36248146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 5.1351 -4.4579 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4815 -169.2874 -173.1003 20.2727 -11.3537 13.3361

JOB |

Energies

Energy Value Units
SCF Done: -1389.36248146 Eh
Zero-point correction 0.352602 Eh
Thermal correction to Energy 0.379149 Eh
Thermal correction to Enthalpy 0.380094 Eh
Thermal correction to Gibbs Free Energy 0.292684 Eh
Sum of electronic and zero-point Energies -1389.009880 Eh
Sum of electronic and thermal Energies -1388.983332 Eh
Sum of electronic and thermal Enthalpies -1388.982388 Eh
Sum of electronic and thermal Free Energies -1389.069798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 5.1351 -4.4579 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4815 -169.2874 -173.1003 20.2727 -11.3537 13.3361

JOB |

Energies

Energy Value Units
SCF Done: -1389.36248146 Eh

Energy Value Units
HF -1389.3624815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 5.1351 -4.4579 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4815 -169.2874 -173.1003 20.2727 -11.3537 13.3361

JOB |

Energies

Energy Value Units
SCF Done: -1389.36248146 Eh

Energy Value Units
HF -1389.3624815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3600 5.1351 -4.4579 6.9348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4815 -169.2874 -173.1003 20.2727 -11.3537 13.3361

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.46204976 Eh

Energy Value Units
HF -1389.4620498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5249 4.9892 -4.3489 6.7919

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9952 -169.6636 -172.6514 20.1905 -11.6966 13.4197

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