GENERAL INFO

Title: triticonazole_Z_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431711
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1359.84547644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4203 -2.7607 -3.9106 6.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2023 -142.1087 -137.5673 -3.0943 -14.3882 11.6356

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Energies

Energy Value Units
SCF Done: -1359.84547644 Eh
Zero-point correction 0.345981 Eh
Thermal correction to Energy 0.365637 Eh
Thermal correction to Enthalpy 0.366581 Eh
Thermal correction to Gibbs Free Energy 0.297103 Eh
Sum of electronic and zero-point Energies -1359.499496 Eh
Sum of electronic and thermal Energies -1359.479839 Eh
Sum of electronic and thermal Enthalpies -1359.478895 Eh
Sum of electronic and thermal Free Energies -1359.548374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4203 -2.7607 -3.9106 6.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2023 -142.1087 -137.5673 -3.0943 -14.3882 11.6356

JOB |

Energies

Energy Value Units
SCF Done: -1359.84547644 Eh

Energy Value Units
HF -1359.8454764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4203 -2.7607 -3.9106 6.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2023 -142.1087 -137.5673 -3.0943 -14.3882 11.6356

JOB |

Energies

Energy Value Units
SCF Done: -1359.84547644 Eh

Energy Value Units
HF -1359.8454764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4203 -2.7607 -3.9106 6.5156

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2023 -142.1087 -137.5673 -3.0943 -14.3882 11.6356

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1359.90893529 Eh

Energy Value Units
HF -1359.9089353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4650 -2.7416 -3.8180 6.4830

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1701 -141.8373 -137.1432 -3.0736 -14.1050 11.2886

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