GENERAL INFO

Title: azaconazole_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466061
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: -1699.72070031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9244 10.7998 0.8287 12.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8615 -65.0490 -108.7673 3.1738 -1.0598 13.6955

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Energies

Energy Value Units
SCF Done: -1699.72070031 Eh
Zero-point correction 0.235826 Eh
Thermal correction to Energy 0.251864 Eh
Thermal correction to Enthalpy 0.252808 Eh
Thermal correction to Gibbs Free Energy 0.191048 Eh
Sum of electronic and zero-point Energies -1699.484875 Eh
Sum of electronic and thermal Energies -1699.468837 Eh
Sum of electronic and thermal Enthalpies -1699.467892 Eh
Sum of electronic and thermal Free Energies -1699.529652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9244 10.7998 0.8287 12.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8615 -65.0490 -108.7673 3.1738 -1.0598 13.6955

JOB |

Energies

Energy Value Units
SCF Done: -1699.72070031 Eh

Energy Value Units
HF -1699.7207003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9244 10.7998 0.8287 12.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8615 -65.0490 -108.7673 3.1738 -1.0598 13.6955

JOB |

Energies

Energy Value Units
SCF Done: -1699.72070031 Eh

Energy Value Units
HF -1699.7207003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9244 10.7998 0.8287 12.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8615 -65.0490 -108.7673 3.1738 -1.0598 13.6955

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1699.78672056 Eh

Energy Value Units
HF -1699.7867206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9512 10.8010 0.8766 12.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4692 -64.8523 -108.5906 3.6436 -0.9035 13.3201

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