GENERAL INFO

Title: metconazole_trans_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465080
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

JOB |

Energies

Energy Value Units
SCF Done: -1361.50814025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8009 3.4383 0.4527 16.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8520 -121.1397 -123.3045 -9.9783 2.6531 -12.7079

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Energies

Energy Value Units
SCF Done: -1361.50814025 Eh
Zero-point correction 0.383020 Eh
Thermal correction to Energy 0.402963 Eh
Thermal correction to Enthalpy 0.403907 Eh
Thermal correction to Gibbs Free Energy 0.333896 Eh
Sum of electronic and zero-point Energies -1361.125120 Eh
Sum of electronic and thermal Energies -1361.105178 Eh
Sum of electronic and thermal Enthalpies -1361.104234 Eh
Sum of electronic and thermal Free Energies -1361.174244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8009 3.4383 0.4527 16.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8520 -121.1398 -123.3045 -9.9783 2.6531 -12.7079

JOB |

Energies

Energy Value Units
SCF Done: -1361.50814025 Eh

Energy Value Units
HF -1361.5081402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8009 3.4383 0.4527 16.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8520 -121.1398 -123.3045 -9.9783 2.6531 -12.7079

JOB |

Energies

Energy Value Units
SCF Done: -1361.50814025 Eh

Energy Value Units
HF -1361.5081402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.8009 3.4383 0.4527 16.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8520 -121.1398 -123.3045 -9.9783 2.6531 -12.7079

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.57188692 Eh

Energy Value Units
HF -1361.5718869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-15.7524 3.5253 0.3962 16.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8806 -120.5292 -122.9313 -10.1420 2.8125 -12.3623

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