GENERAL INFO

Title: azaconazole_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432636
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: -1699.28093767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 -2.2699 1.6005 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -117.7471 -122.1736 -4.0982 5.5496 -7.4282

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Energies

Energy Value Units
SCF Done: -1699.28093767 Eh
Zero-point correction 0.222070 Eh
Thermal correction to Energy 0.238192 Eh
Thermal correction to Enthalpy 0.239136 Eh
Thermal correction to Gibbs Free Energy 0.176358 Eh
Sum of electronic and zero-point Energies -1699.058868 Eh
Sum of electronic and thermal Energies -1699.042746 Eh
Sum of electronic and thermal Enthalpies -1699.041802 Eh
Sum of electronic and thermal Free Energies -1699.104580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 -2.2699 1.6005 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -117.7471 -122.1736 -4.0982 5.5496 -7.4282

JOB |

Energies

Energy Value Units
SCF Done: -1699.28093767 Eh

Energy Value Units
HF -1699.2809377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 -2.2699 1.6005 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -117.7471 -122.1736 -4.0982 5.5496 -7.4282

JOB |

Energies

Energy Value Units
SCF Done: -1699.28093767 Eh

Energy Value Units
HF -1699.2809377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5467 -2.2699 1.6005 3.7683

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8124 -117.7471 -122.1736 -4.0982 5.5496 -7.4282

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1699.34525239 Eh

Energy Value Units
HF -1699.3452524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5065 -2.1943 1.5431 3.6713

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5291 -117.5851 -121.7910 -3.8887 5.3213 -7.0785

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