GENERAL INFO

Title: azaconazole_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432635
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H11Cl2N3O2
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: -1699.27998515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 -5.1418 -1.3120 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5063 -130.5317 -115.7440 -6.5708 0.0708 5.1718

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Energies

Energy Value Units
SCF Done: -1699.27998515 Eh
Zero-point correction 0.222025 Eh
Thermal correction to Energy 0.238241 Eh
Thermal correction to Enthalpy 0.239185 Eh
Thermal correction to Gibbs Free Energy 0.175566 Eh
Sum of electronic and zero-point Energies -1699.057960 Eh
Sum of electronic and thermal Energies -1699.041744 Eh
Sum of electronic and thermal Enthalpies -1699.040800 Eh
Sum of electronic and thermal Free Energies -1699.104420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 -5.1418 -1.3120 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5063 -130.5317 -115.7440 -6.5708 0.0708 5.1718

JOB |

Energies

Energy Value Units
SCF Done: -1699.27998515 Eh

Energy Value Units
HF -1699.2799851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 -5.1418 -1.3120 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5063 -130.5317 -115.7440 -6.5708 0.0708 5.1718

JOB |

Energies

Energy Value Units
SCF Done: -1699.27998515 Eh

Energy Value Units
HF -1699.2799851 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5174 -5.1418 -1.3120 5.3318

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5063 -130.5317 -115.7440 -6.5708 0.0708 5.1718

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1699.34434150 Eh

Energy Value Units
HF -1699.3443415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5805 -5.0354 -1.2503 5.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1392 -130.1521 -115.6151 -6.3444 0.1632 4.9156

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