GENERAL INFO

Title: triadimenol_RR_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465139
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: -1319.97970056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9529 8.2382 4.2493 11.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6009 -82.3209 -109.6268 -10.9540 1.7538 7.5839

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Energies

Energy Value Units
SCF Done: -1319.97970056 Eh
Zero-point correction 0.321656 Eh
Thermal correction to Energy 0.340887 Eh
Thermal correction to Enthalpy 0.341831 Eh
Thermal correction to Gibbs Free Energy 0.273187 Eh
Sum of electronic and zero-point Energies -1319.658045 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 -1319.706514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9529 8.2382 4.2493 11.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6009 -82.3209 -109.6268 -10.9540 1.7538 7.5839

JOB |

Energies

Energy Value Units
SCF Done: -1319.97970056 Eh

Energy Value Units
HF -1319.9797006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9529 8.2382 4.2493 11.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6009 -82.3209 -109.6268 -10.9540 1.7537 7.5839

JOB |

Energies

Energy Value Units
SCF Done: -1319.97970056 Eh

Energy Value Units
HF -1319.9797006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9529 8.2382 4.2493 11.5874

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6009 -82.3209 -109.6268 -10.9540 1.7537 7.5839

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.04372241 Eh

Energy Value Units
HF -1320.0437224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0338 8.1857 4.2968 11.6165

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4042 -82.1355 -109.3223 -10.9505 1.5147 7.5878

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