GENERAL INFO

Title: azaconazole_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466059
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

JOB |

Energies

Energy Value Units
SCF Done: -1699.72063554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2492 10.8056 1.3632 12.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2847 -65.5139 -109.9026 -1.7855 1.8581 13.4646

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Energies

Energy Value Units
SCF Done: -1699.72063554 Eh
Zero-point correction 0.235577 Eh
Thermal correction to Energy 0.251730 Eh
Thermal correction to Enthalpy 0.252675 Eh
Thermal correction to Gibbs Free Energy 0.189992 Eh
Sum of electronic and zero-point Energies -1699.485059 Eh
Sum of electronic and thermal Energies -1699.468905 Eh
Sum of electronic and thermal Enthalpies -1699.467961 Eh
Sum of electronic and thermal Free Energies -1699.530644 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2492 10.8056 1.3632 12.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2847 -65.5139 -109.9026 -1.7855 1.8581 13.4646

JOB |

Energies

Energy Value Units
SCF Done: -1699.72063554 Eh

Energy Value Units
HF -1699.7206355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2492 10.8056 1.3632 12.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2847 -65.5139 -109.9026 -1.7855 1.8581 13.4646

JOB |

Energies

Energy Value Units
SCF Done: -1699.72063554 Eh

Energy Value Units
HF -1699.7206355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2492 10.8056 1.3632 12.5567

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2847 -65.5139 -109.9026 -1.7855 1.8581 13.4646

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1699.78664149 Eh

Energy Value Units
HF -1699.7866415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2482 10.7981 1.3839 12.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0268 -65.3063 -109.6417 -2.2546 1.6758 13.1521

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