GENERAL INFO

Title: triadimenol_RR_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466171
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H19ClN3O2
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: -1319.97970059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9478 8.2378 -4.2494 11.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849

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Energies

Energy Value Units
SCF Done: -1319.97970059 Eh
Zero-point correction 0.321655 Eh
Thermal correction to Energy 0.340886 Eh
Thermal correction to Enthalpy 0.341831 Eh
Thermal correction to Gibbs Free Energy 0.273183 Eh
Sum of electronic and zero-point Energies -1319.658046 Eh
Sum of electronic and thermal Energies -1319.638814 Eh
Sum of electronic and thermal Enthalpies -1319.637870 Eh
Sum of electronic and thermal Free Energies -1319.706517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9478 8.2378 -4.2494 11.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849

JOB |

Energies

Energy Value Units
SCF Done: -1319.97970059 Eh

Energy Value Units
HF -1319.9797006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9478 8.2378 -4.2494 11.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849

JOB |

Energies

Energy Value Units
SCF Done: -1319.97970059 Eh

Energy Value Units
HF -1319.9797006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9478 8.2378 -4.2494 11.5841

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6105 -82.3289 -109.6224 10.9289 1.7608 -7.5849

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.04372290 Eh

Energy Value Units
HF -1320.0437229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0287 8.1853 -4.2969 11.6131

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4135 -82.1433 -109.3181 10.9256 1.5216 -7.5889

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