GENERAL INFO

Title: triticonazole_Z_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431714
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20ClN3O
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: 0 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: -1359.85248710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0283 -5.2165 0.3171 7.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7668 -149.6868 -135.8012 -7.4203 -1.3129 3.4749

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Energies

Energy Value Units
SCF Done: -1359.85248710 Eh
Zero-point correction 0.344951 Eh
Thermal correction to Energy 0.364998 Eh
Thermal correction to Enthalpy 0.365942 Eh
Thermal correction to Gibbs Free Energy 0.294499 Eh
Sum of electronic and zero-point Energies -1359.507536 Eh
Sum of electronic and thermal Energies -1359.487489 Eh
Sum of electronic and thermal Enthalpies -1359.486545 Eh
Sum of electronic and thermal Free Energies -1359.557988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0283 -5.2165 0.3171 7.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7668 -149.6868 -135.8012 -7.4203 -1.3129 3.4749

JOB |

Energies

Energy Value Units
SCF Done: -1359.85248710 Eh

Energy Value Units
HF -1359.8524871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0283 -5.2165 0.3171 7.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7668 -149.6868 -135.8012 -7.4203 -1.3129 3.4749

JOB |

Energies

Energy Value Units
SCF Done: -1359.85248710 Eh

Energy Value Units
HF -1359.8524871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0283 -5.2165 0.3171 7.2523

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7668 -149.6868 -135.8012 -7.4203 -1.3129 3.4749

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.91605712 Eh

Energy Value Units
HF -1359.9160571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0559 -5.1202 0.3472 7.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8243 -149.2798 -135.5233 -7.2335 -1.2356 3.3797

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