GENERAL INFO

Title: triticonazole_E_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431724
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: -1359.83685882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7086 -4.6617 0.6325 8.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5082 -141.2987 -138.0520 1.0582 5.2403 0.8973

JOB |

Energies

Energy Value Units
SCF Done: -1359.83685882 Eh
Zero-point correction 0.344763 Eh
Thermal correction to Energy 0.364791 Eh
Thermal correction to Enthalpy 0.365735 Eh
Thermal correction to Gibbs Free Energy 0.295092 Eh
Sum of electronic and zero-point Energies -1359.492095 Eh
Sum of electronic and thermal Energies -1359.472068 Eh
Sum of electronic and thermal Enthalpies -1359.471124 Eh
Sum of electronic and thermal Free Energies -1359.541766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7086 -4.6617 0.6325 8.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5082 -141.2987 -138.0520 1.0582 5.2403 0.8973

JOB |

Energies

Energy Value Units
SCF Done: -1359.83685882 Eh

Energy Value Units
HF -1359.8368588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7086 -4.6617 0.6325 8.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5082 -141.2987 -138.0519 1.0583 5.2403 0.8973

JOB |

Energies

Energy Value Units
SCF Done: -1359.83685882 Eh

Energy Value Units
HF -1359.8368588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7086 -4.6617 0.6325 8.1937

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5082 -141.2987 -138.0519 1.0583 5.2403 0.8973

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1359.90021244 Eh

Energy Value Units
HF -1359.9002124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6335 -4.5854 0.5881 8.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5338 -141.1584 -137.7193 1.0040 5.3266 0.8195

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