GENERAL INFO

Title: azoxystrobin_Z_CONF26_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424434
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

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Energies

Energy Value Units
SCF Done: -1389.35908322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8850 -2.1579 -5.4442 9.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5904 -166.6674 -163.2699 5.6886 -12.6309 -10.3693

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Energies

Energy Value Units
SCF Done: -1389.35908322 Eh
Zero-point correction 0.352389 Eh
Thermal correction to Energy 0.378876 Eh
Thermal correction to Enthalpy 0.379821 Eh
Thermal correction to Gibbs Free Energy 0.293797 Eh
Sum of electronic and zero-point Energies -1389.006694 Eh
Sum of electronic and thermal Energies -1388.980207 Eh
Sum of electronic and thermal Enthalpies -1388.979263 Eh
Sum of electronic and thermal Free Energies -1389.065286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8850 -2.1579 -5.4442 9.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5904 -166.6674 -163.2699 5.6886 -12.6309 -10.3693

JOB |

Energies

Energy Value Units
SCF Done: -1389.35908322 Eh

Energy Value Units
HF -1389.3590832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8850 -2.1579 -5.4442 9.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5904 -166.6674 -163.2699 5.6886 -12.6309 -10.3693

JOB |

Energies

Energy Value Units
SCF Done: -1389.35908322 Eh

Energy Value Units
HF -1389.3590832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8850 -2.1579 -5.4442 9.0387

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5904 -166.6674 -163.2699 5.6886 -12.6309 -10.3693

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1389.45939851 Eh

Energy Value Units
HF -1389.4593985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9279 -2.1571 -5.2478 8.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9140 -166.3409 -163.2103 5.8381 -12.5035 -10.4666

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