GENERAL INFO

Title: triadimenol_RR_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465138
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: -1319.97970047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9579 8.2405 4.2485 11.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5913 -82.3127 -109.6309 -10.9756 1.7475 7.5832

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Energies

Energy Value Units
SCF Done: -1319.97970047 Eh
Zero-point correction 0.321647 Eh
Thermal correction to Energy 0.340881 Eh
Thermal correction to Enthalpy 0.341825 Eh
Thermal correction to Gibbs Free Energy 0.273159 Eh
Sum of electronic and zero-point Energies -1319.658054 Eh
Sum of electronic and thermal Energies -1319.638819 Eh
Sum of electronic and thermal Enthalpies -1319.637875 Eh
Sum of electronic and thermal Free Energies -1319.706541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9579 8.2405 4.2485 11.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5913 -82.3127 -109.6309 -10.9756 1.7475 7.5832

JOB |

Energies

Energy Value Units
SCF Done: -1319.97970047 Eh

Energy Value Units
HF -1319.9797005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9579 8.2405 4.2485 11.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5913 -82.3127 -109.6309 -10.9756 1.7475 7.5832

JOB |

Energies

Energy Value Units
SCF Done: -1319.97970047 Eh

Energy Value Units
HF -1319.9797005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9579 8.2405 4.2485 11.5917

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5913 -82.3127 -109.6309 -10.9756 1.7475 7.5832

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.04372201 Eh

Energy Value Units
HF -1320.043722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0388 8.1880 4.2960 11.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3947 -82.1274 -109.3264 -10.9718 1.5085 7.5871

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