GENERAL INFO

Title: triticonazole_E_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431730
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: -1359.84450819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5199 0.0371 7.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3144 -144.7291 -137.2557 -2.9229 6.4791 -5.8825

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Energies

Energy Value Units
SCF Done: -1359.84450819 Eh
Zero-point correction 0.345120 Eh
Thermal correction to Energy 0.365098 Eh
Thermal correction to Enthalpy 0.366042 Eh
Thermal correction to Gibbs Free Energy 0.295673 Eh
Sum of electronic and zero-point Energies -1359.499388 Eh
Sum of electronic and thermal Energies -1359.479410 Eh
Sum of electronic and thermal Enthalpies -1359.478466 Eh
Sum of electronic and thermal Free Energies -1359.548835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5199 0.0371 7.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3144 -144.7291 -137.2557 -2.9229 6.4791 -5.8825

JOB |

Energies

Energy Value Units
SCF Done: -1359.84450819 Eh

Energy Value Units
HF -1359.8445082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5199 0.0371 7.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3144 -144.7291 -137.2557 -2.9229 6.4791 -5.8825

JOB |

Energies

Energy Value Units
SCF Done: -1359.84450819 Eh

Energy Value Units
HF -1359.8445082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4380 -4.5199 0.0371 7.8663

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3144 -144.7291 -137.2557 -2.9229 6.4791 -5.8825

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.90809488 Eh

Energy Value Units
HF -1359.9080949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4027 -4.4086 -0.0153 7.7737

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5040 -144.4791 -136.9222 -2.8503 6.4908 -5.7722

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