GENERAL INFO

Title: azoxystrobin_Z_CONF198_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424429
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: -1389.35671344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7787 -3.9758 -8.4406 12.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0282 -156.5930 -162.4705 0.6164 14.7159 1.8010

JOB |

Energies

Energy Value Units
SCF Done: -1389.35671344 Eh
Zero-point correction 0.352595 Eh
Thermal correction to Energy 0.379085 Eh
Thermal correction to Enthalpy 0.380029 Eh
Thermal correction to Gibbs Free Energy 0.293172 Eh
Sum of electronic and zero-point Energies -1389.004119 Eh
Sum of electronic and thermal Energies -1388.977628 Eh
Sum of electronic and thermal Enthalpies -1388.976684 Eh
Sum of electronic and thermal Free Energies -1389.063541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7787 -3.9758 -8.4406 12.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0282 -156.5930 -162.4705 0.6164 14.7159 1.8010

JOB |

Energies

Energy Value Units
SCF Done: -1389.35671344 Eh

Energy Value Units
HF -1389.3567134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7787 -3.9758 -8.4406 12.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0282 -156.5930 -162.4705 0.6164 14.7159 1.8010

JOB |

Energies

Energy Value Units
SCF Done: -1389.35671344 Eh

Energy Value Units
HF -1389.3567134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7787 -3.9758 -8.4406 12.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0282 -156.5930 -162.4705 0.6164 14.7159 1.8010

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.45645216 Eh

Energy Value Units
HF -1389.4564522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7289 -3.9352 -8.3373 12.6960

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0718 -156.4402 -162.4003 0.2814 14.2161 1.5688

Report data Creative Commons License
This HTML file Creative Commons License