GENERAL INFO

Title: azaconazole_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465032
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: -1699.72134094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3978 9.4700 -4.4875 17.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5327 -70.0486 -114.5188 -23.3810 7.4449 2.3546

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Energies

Energy Value Units
SCF Done: -1699.72134094 Eh
Zero-point correction 0.235408 Eh
Thermal correction to Energy 0.251774 Eh
Thermal correction to Enthalpy 0.252718 Eh
Thermal correction to Gibbs Free Energy 0.188792 Eh
Sum of electronic and zero-point Energies -1699.485932 Eh
Sum of electronic and thermal Energies -1699.469567 Eh
Sum of electronic and thermal Enthalpies -1699.468622 Eh
Sum of electronic and thermal Free Energies -1699.532549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3978 9.4700 -4.4875 17.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5327 -70.0486 -114.5188 -23.3810 7.4449 2.3546

JOB |

Energies

Energy Value Units
SCF Done: -1699.72134094 Eh

Energy Value Units
HF -1699.7213409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3978 9.4700 -4.4875 17.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5327 -70.0486 -114.5188 -23.3810 7.4449 2.3546

JOB |

Energies

Energy Value Units
SCF Done: -1699.72134094 Eh

Energy Value Units
HF -1699.7213409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3978 9.4700 -4.4875 17.0094

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5327 -70.0486 -114.5188 -23.3810 7.4449 2.3546

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1699.78715322 Eh

Energy Value Units
HF -1699.7871532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.3709 9.4862 -4.3649 16.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3603 -69.9176 -114.2541 -23.5681 7.2422 2.1470

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