GENERAL INFO

Title: triadimenol_RR_CONF18_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465134
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: -1319.97089964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0864 2.0171 1.1294 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7950 -105.4888 -113.7257 -2.7563 -0.5458 13.1281

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Energies

Energy Value Units
SCF Done: -1319.97089964 Eh
Zero-point correction 0.321619 Eh
Thermal correction to Energy 0.340623 Eh
Thermal correction to Enthalpy 0.341567 Eh
Thermal correction to Gibbs Free Energy 0.273741 Eh
Sum of electronic and zero-point Energies -1319.649281 Eh
Sum of electronic and thermal Energies -1319.630276 Eh
Sum of electronic and thermal Enthalpies -1319.629332 Eh
Sum of electronic and thermal Free Energies -1319.697159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0864 2.0171 1.1294 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7950 -105.4888 -113.7257 -2.7563 -0.5458 13.1281

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089964 Eh

Energy Value Units
HF -1319.9708996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0864 2.0171 1.1294 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7950 -105.4888 -113.7257 -2.7563 -0.5458 13.1281

JOB |

Energies

Energy Value Units
SCF Done: -1319.97089964 Eh

Energy Value Units
HF -1319.9708996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0864 2.0171 1.1294 7.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7950 -105.4888 -113.7257 -2.7563 -0.5458 13.1281

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1320.03459887 Eh

Energy Value Units
HF -1320.0345989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1400 2.0541 1.2204 7.5292

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3840 -105.1147 -113.2485 -2.8850 -0.6492 12.7364

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