GENERAL INFO

Title: azaconazole_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466058
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: -1699.72131187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9485 10.3731 -4.1924 17.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202

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Energies

Energy Value Units
SCF Done: -1699.72131187 Eh
Zero-point correction 0.235515 Eh
Thermal correction to Energy 0.251678 Eh
Thermal correction to Enthalpy 0.252622 Eh
Thermal correction to Gibbs Free Energy 0.190317 Eh
Sum of electronic and zero-point Energies -1699.485797 Eh
Sum of electronic and thermal Energies -1699.469634 Eh
Sum of electronic and thermal Enthalpies -1699.468690 Eh
Sum of electronic and thermal Free Energies -1699.530995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9485 10.3731 -4.1924 17.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202

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Energies

Energy Value Units
SCF Done: -1699.72131187 Eh

Energy Value Units
HF -1699.7213119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9485 10.3731 -4.1924 17.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202

JOB |

Energies

Energy Value Units
SCF Done: -1699.72131187 Eh

Energy Value Units
HF -1699.7213119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9485 10.3731 -4.1924 17.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3819 -69.5696 -114.2229 -19.7745 7.5673 2.6202

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1699.78720217 Eh

Energy Value Units
HF -1699.7872022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.8620 10.3745 -4.0645 17.7850

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4014 -69.3409 -113.9786 -20.0859 7.3258 2.4238

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