GENERAL INFO

Title: metconazole_cis_CONF50_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466101
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H23ClN3O
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: -1361.51088498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7947 4.0783 -1.4016 14.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841

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Energies

Energy Value Units
SCF Done: -1361.51088498 Eh
Zero-point correction 0.383167 Eh
Thermal correction to Energy 0.403361 Eh
Thermal correction to Enthalpy 0.404305 Eh
Thermal correction to Gibbs Free Energy 0.333868 Eh
Sum of electronic and zero-point Energies -1361.127718 Eh
Sum of electronic and thermal Energies -1361.107524 Eh
Sum of electronic and thermal Enthalpies -1361.106580 Eh
Sum of electronic and thermal Free Energies -1361.177017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7947 4.0783 -1.4016 14.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841

JOB |

Energies

Energy Value Units
SCF Done: -1361.51088498 Eh

Energy Value Units
HF -1361.510885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7947 4.0783 -1.4016 14.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841

JOB |

Energies

Energy Value Units
SCF Done: -1361.51088498 Eh

Energy Value Units
HF -1361.510885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7947 4.0783 -1.4016 14.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1788 -119.6072 -117.0583 14.0312 1.0770 -1.4841

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.57466215 Eh

Energy Value Units
HF -1361.5746621 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8081 4.1902 -1.4255 14.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8651 -118.9700 -116.9403 14.1360 0.9936 -1.5490

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