GENERAL INFO

Title: metconazole_trans_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465085
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: -1361.51752325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5238 3.3568 -3.7025 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3332 -123.3318 -122.7869 20.1746 -6.9560 -0.9004

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Energies

Energy Value Units
SCF Done: -1361.51752325 Eh
Zero-point correction 0.383560 Eh
Thermal correction to Energy 0.403337 Eh
Thermal correction to Enthalpy 0.404281 Eh
Thermal correction to Gibbs Free Energy 0.336412 Eh
Sum of electronic and zero-point Energies -1361.133963 Eh
Sum of electronic and thermal Energies -1361.114187 Eh
Sum of electronic and thermal Enthalpies -1361.113242 Eh
Sum of electronic and thermal Free Energies -1361.181112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5238 3.3568 -3.7025 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3332 -123.3318 -122.7869 20.1746 -6.9560 -0.9004

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Energies

Energy Value Units
SCF Done: -1361.51752325 Eh

Energy Value Units
HF -1361.5175233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5238 3.3568 -3.7025 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3332 -123.3318 -122.7869 20.1746 -6.9560 -0.9004

JOB |

Energies

Energy Value Units
SCF Done: -1361.51752325 Eh

Energy Value Units
HF -1361.5175233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5238 3.3568 -3.7025 5.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3332 -123.3318 -122.7869 20.1746 -6.9560 -0.9004

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.58131759 Eh

Energy Value Units
HF -1361.5813176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4776 3.4114 -3.6882 5.0466

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2415 -122.7664 -122.5555 19.7789 -6.7056 -1.0750

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