GENERAL INFO

Title: azoxystrobin_E_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/233893
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: -1389.36396697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8543 -1.4919 2.4641 8.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0389 -161.2870 -170.1963 -4.4658 14.7873 0.6492

JOB |

Energies

Energy Value Units
SCF Done: -1389.36396697 Eh
Zero-point correction 0.352407 Eh
Thermal correction to Energy 0.378964 Eh
Thermal correction to Enthalpy 0.379908 Eh
Thermal correction to Gibbs Free Energy 0.292906 Eh
Sum of electronic and zero-point Energies -1389.011560 Eh
Sum of electronic and thermal Energies -1388.985003 Eh
Sum of electronic and thermal Enthalpies -1388.984059 Eh
Sum of electronic and thermal Free Energies -1389.071061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8543 -1.4919 2.4641 8.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0389 -161.2870 -170.1963 -4.4658 14.7873 0.6492

JOB |

Energies

Energy Value Units
SCF Done: -1389.36396697 Eh

Energy Value Units
HF -1389.363967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8543 -1.4919 2.4641 8.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0389 -161.2870 -170.1963 -4.4658 14.7873 0.6492

JOB |

Energies

Energy Value Units
SCF Done: -1389.36396697 Eh

Energy Value Units
HF -1389.363967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8543 -1.4919 2.4641 8.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0389 -161.2870 -170.1963 -4.4658 14.7873 0.6492

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.46418863 Eh

Energy Value Units
HF -1389.4641886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8070 -1.7112 2.5840 8.3996

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0930 -161.1871 -169.8547 -4.2985 14.9152 0.5188

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