GENERAL INFO

Title: azaconazole_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466056
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C12H12Cl2N3O2
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: 1 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: -1699.71052012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3596 3.6564 -3.3143 13.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5735 -107.2715 -103.9073 8.1003 -9.1600 1.2691

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Energies

Energy Value Units
SCF Done: -1699.71052012 Eh
Zero-point correction 0.235030 Eh
Thermal correction to Energy 0.251396 Eh
Thermal correction to Enthalpy 0.252341 Eh
Thermal correction to Gibbs Free Energy 0.188940 Eh
Sum of electronic and zero-point Energies -1699.475490 Eh
Sum of electronic and thermal Energies -1699.459124 Eh
Sum of electronic and thermal Enthalpies -1699.458179 Eh
Sum of electronic and thermal Free Energies -1699.521580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3596 3.6564 -3.3143 13.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5735 -107.2714 -103.9073 8.1003 -9.1600 1.2691

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Energies

Energy Value Units
SCF Done: -1699.71052012 Eh

Energy Value Units
HF -1699.7105201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3596 3.6564 -3.3143 13.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5735 -107.2715 -103.9073 8.1003 -9.1600 1.2691

JOB |

Energies

Energy Value Units
SCF Done: -1699.71052012 Eh

Energy Value Units
HF -1699.7105201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.3596 3.6564 -3.3143 13.3084

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5735 -107.2715 -103.9073 8.1003 -9.1600 1.2691

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1699.77654570 Eh

Energy Value Units
HF -1699.7765457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2784 3.7250 -3.1998 13.2240

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5055 -106.4959 -103.7735 8.4862 -8.8936 1.1429

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