GENERAL INFO

Title: azoxystrobin_Z_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424432
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: -1389.35799623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9905 -2.5569 3.9207 7.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9585 -165.3931 -165.4344 3.8132 18.4114 -0.5725

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Energies

Energy Value Units
SCF Done: -1389.35799623 Eh
Zero-point correction 0.352389 Eh
Thermal correction to Energy 0.378829 Eh
Thermal correction to Enthalpy 0.379773 Eh
Thermal correction to Gibbs Free Energy 0.294462 Eh
Sum of electronic and zero-point Energies -1389.005607 Eh
Sum of electronic and thermal Energies -1388.979167 Eh
Sum of electronic and thermal Enthalpies -1388.978223 Eh
Sum of electronic and thermal Free Energies -1389.063534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9905 -2.5569 3.9207 7.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9585 -165.3931 -165.4344 3.8132 18.4114 -0.5725

JOB |

Energies

Energy Value Units
SCF Done: -1389.35799623 Eh

Energy Value Units
HF -1389.3579962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9905 -2.5569 3.9207 7.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9585 -165.3931 -165.4344 3.8132 18.4114 -0.5725

JOB |

Energies

Energy Value Units
SCF Done: -1389.35799623 Eh

Energy Value Units
HF -1389.3579962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9905 -2.5569 3.9207 7.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9585 -165.3931 -165.4344 3.8132 18.4114 -0.5725

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1389.45828829 Eh

Energy Value Units
HF -1389.4582883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0566 -2.5932 4.0289 7.7226

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3837 -165.0744 -165.2764 4.0236 18.1718 -0.5595

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