GENERAL INFO

Title: metconazole_cis_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466103
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: -1361.52127463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1079 8.6060 -3.6746 13.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2934 -80.1073 -124.1209 22.0088 -6.1461 -13.5687

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Energies

Energy Value Units
SCF Done: -1361.52127463 Eh
Zero-point correction 0.382923 Eh
Thermal correction to Energy 0.403083 Eh
Thermal correction to Enthalpy 0.404027 Eh
Thermal correction to Gibbs Free Energy 0.333612 Eh
Sum of electronic and zero-point Energies -1361.138351 Eh
Sum of electronic and thermal Energies -1361.118192 Eh
Sum of electronic and thermal Enthalpies -1361.117248 Eh
Sum of electronic and thermal Free Energies -1361.187662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1079 8.6060 -3.6746 13.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2934 -80.1073 -124.1209 22.0088 -6.1461 -13.5687

JOB |

Energies

Energy Value Units
SCF Done: -1361.52127463 Eh

Energy Value Units
HF -1361.5212746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1079 8.6060 -3.6746 13.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2934 -80.1073 -124.1209 22.0088 -6.1461 -13.5687

JOB |

Energies

Energy Value Units
SCF Done: -1361.52127463 Eh

Energy Value Units
HF -1361.5212746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1079 8.6060 -3.6746 13.7745

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2934 -80.1073 -124.1209 22.0088 -6.1461 -13.5687

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1361.58504675 Eh

Energy Value Units
HF -1361.5850467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0406 8.6231 -3.6660 13.7336

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0038 -80.0048 -123.9286 22.1931 -6.0219 -13.3772

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