GENERAL INFO

Title: metconazole_trans_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465082
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: -1361.51701230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6822 10.2352 3.4626 17.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236

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Energies

Energy Value Units
SCF Done: -1361.51701230 Eh
Zero-point correction 0.382833 Eh
Thermal correction to Energy 0.403304 Eh
Thermal correction to Enthalpy 0.404249 Eh
Thermal correction to Gibbs Free Energy 0.332607 Eh
Sum of electronic and zero-point Energies -1361.134179 Eh
Sum of electronic and thermal Energies -1361.113708 Eh
Sum of electronic and thermal Enthalpies -1361.112764 Eh
Sum of electronic and thermal Free Energies -1361.184405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6822 10.2352 3.4626 17.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236

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Energies

Energy Value Units
SCF Done: -1361.51701230 Eh

Energy Value Units
HF -1361.5170123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6822 10.2352 3.4626 17.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236

JOB |

Energies

Energy Value Units
SCF Done: -1361.51701230 Eh

Energy Value Units
HF -1361.5170123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.6822 10.2352 3.4626 17.4342

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3989 -83.0805 -123.8222 24.8468 7.2810 7.5236

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.58090415 Eh

Energy Value Units
HF -1361.5809042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7194 10.2693 3.4473 17.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0463 -82.9553 -123.6505 24.8826 7.3052 7.5198

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