GENERAL INFO

Title: azoxystrobin_Z_CONF236_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424428
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: -1389.35890643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 -5.8279 1.9532 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7893 -154.2640 -178.0147 36.2805 -6.6350 -1.6412

JOB |

Energies

Energy Value Units
SCF Done: -1389.35890644 Eh
Zero-point correction 0.352479 Eh
Thermal correction to Energy 0.378913 Eh
Thermal correction to Enthalpy 0.379857 Eh
Thermal correction to Gibbs Free Energy 0.293701 Eh
Sum of electronic and zero-point Energies -1389.006428 Eh
Sum of electronic and thermal Energies -1388.979994 Eh
Sum of electronic and thermal Enthalpies -1388.979050 Eh
Sum of electronic and thermal Free Energies -1389.065205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 -5.8279 1.9532 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7893 -154.2640 -178.0147 36.2805 -6.6350 -1.6412

JOB |

Energies

Energy Value Units
SCF Done: -1389.35890643 Eh

Energy Value Units
HF -1389.3589064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 -5.8279 1.9532 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7893 -154.2640 -178.0147 36.2805 -6.6350 -1.6412

JOB |

Energies

Energy Value Units
SCF Done: -1389.35890643 Eh

Energy Value Units
HF -1389.3589064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0166 -5.8279 1.9532 6.2300

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7893 -154.2640 -178.0147 36.2805 -6.6350 -1.6412

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.45861249 Eh

Energy Value Units
HF -1389.4586125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8872 -5.8624 2.0387 6.2698

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7259 -154.1701 -177.5118 35.3695 -7.0457 -1.5807

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