GENERAL INFO

Title: azoxystrobin_E_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233894
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1389.36397399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6597 -1.4148 3.6183 9.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3551 -168.0379 -161.2699 0.7471 10.8203 6.5043

JOB |

Energies

Energy Value Units
SCF Done: -1389.36397399 Eh
Zero-point correction 0.352311 Eh
Thermal correction to Energy 0.378941 Eh
Thermal correction to Enthalpy 0.379885 Eh
Thermal correction to Gibbs Free Energy 0.293163 Eh
Sum of electronic and zero-point Energies -1389.011663 Eh
Sum of electronic and thermal Energies -1388.985033 Eh
Sum of electronic and thermal Enthalpies -1388.984089 Eh
Sum of electronic and thermal Free Energies -1389.070811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6597 -1.4148 3.6183 9.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3551 -168.0379 -161.2699 0.7471 10.8203 6.5043

JOB |

Energies

Energy Value Units
SCF Done: -1389.36397399 Eh

Energy Value Units
HF -1389.363974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6597 -1.4148 3.6183 9.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3551 -168.0379 -161.2699 0.7471 10.8203 6.5043

JOB |

Energies

Energy Value Units
SCF Done: -1389.36397399 Eh

Energy Value Units
HF -1389.363974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6597 -1.4148 3.6183 9.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3551 -168.0379 -161.2699 0.7471 10.8203 6.5043

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.46414793 Eh

Energy Value Units
HF -1389.4641479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.5933 -1.5106 3.5050 9.4027

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3981 -168.0945 -160.8922 0.7571 11.0607 6.5419

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