GENERAL INFO

Title: triticonazole_Z_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431712
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: -1359.84547638 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4210 -2.7603 -3.9102 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1977 -142.1075 -137.5698 -3.0933 -14.3895 11.6353

JOB |

Energies

Energy Value Units
SCF Done: -1359.84547638 Eh
Zero-point correction 0.345983 Eh
Thermal correction to Energy 0.365638 Eh
Thermal correction to Enthalpy 0.366582 Eh
Thermal correction to Gibbs Free Energy 0.297112 Eh
Sum of electronic and zero-point Energies -1359.499494 Eh
Sum of electronic and thermal Energies -1359.479838 Eh
Sum of electronic and thermal Enthalpies -1359.478894 Eh
Sum of electronic and thermal Free Energies -1359.548365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4210 -2.7603 -3.9102 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1977 -142.1075 -137.5698 -3.0933 -14.3895 11.6353

JOB |

Energies

Energy Value Units
SCF Done: -1359.84547638 Eh

Energy Value Units
HF -1359.8454764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4210 -2.7603 -3.9102 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1977 -142.1075 -137.5698 -3.0933 -14.3895 11.6353

JOB |

Energies

Energy Value Units
SCF Done: -1359.84547638 Eh

Energy Value Units
HF -1359.8454764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4210 -2.7603 -3.9102 6.5157

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1977 -142.1075 -137.5698 -3.0933 -14.3895 11.6353

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.90893503 Eh

Energy Value Units
HF -1359.908935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4657 -2.7412 -3.8176 6.4831

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1656 -141.8361 -137.1456 -3.0726 -14.1063 11.2884

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