GENERAL INFO

Title: triadimenol_RR_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466167
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

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Energies

Energy Value Units
SCF Done: -1319.97089975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0868 2.0178 1.1294 7.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265

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Energies

Energy Value Units
SCF Done: -1319.97089975 Eh
Zero-point correction 0.321620 Eh
Thermal correction to Energy 0.340624 Eh
Thermal correction to Enthalpy 0.341568 Eh
Thermal correction to Gibbs Free Energy 0.273738 Eh
Sum of electronic and zero-point Energies -1319.649280 Eh
Sum of electronic and thermal Energies -1319.630276 Eh
Sum of electronic and thermal Enthalpies -1319.629331 Eh
Sum of electronic and thermal Free Energies -1319.697161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0868 2.0178 1.1294 7.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089975 Eh

Energy Value Units
HF -1319.9708997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0868 2.0178 1.1294 7.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089975 Eh

Energy Value Units
HF -1319.9708997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0868 2.0178 1.1294 7.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7941 -105.4852 -113.7285 -2.7586 -0.5462 13.1265

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.03459921 Eh

Energy Value Units
HF -1320.0345992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1404 2.0548 1.2204 7.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3830 -105.1112 -113.2513 -2.8872 -0.6496 12.7349

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