GENERAL INFO

Title: hexaconazole_CONF35_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432258
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H17Cl2N3O
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: -1703.91719529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5529 -3.3813 -0.3633 7.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1881 -130.2293 -136.5606 16.7944 2.0449 0.7835

JOB |

Energies

Energy Value Units
SCF Done: -1703.91719529 Eh
Zero-point correction 0.294937 Eh
Thermal correction to Energy 0.314511 Eh
Thermal correction to Enthalpy 0.315455 Eh
Thermal correction to Gibbs Free Energy 0.244407 Eh
Sum of electronic and zero-point Energies -1703.622258 Eh
Sum of electronic and thermal Energies -1703.602684 Eh
Sum of electronic and thermal Enthalpies -1703.601740 Eh
Sum of electronic and thermal Free Energies -1703.672788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5529 -3.3813 -0.3633 7.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1881 -130.2293 -136.5606 16.7944 2.0449 0.7835

JOB |

Energies

Energy Value Units
SCF Done: -1703.91719529 Eh

Energy Value Units
HF -1703.9171953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5529 -3.3813 -0.3633 7.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1881 -130.2293 -136.5606 16.7944 2.0449 0.7835

JOB |

Energies

Energy Value Units
SCF Done: -1703.91719529 Eh

Energy Value Units
HF -1703.9171953 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5529 -3.3813 -0.3633 7.3828

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1881 -130.2293 -136.5606 16.7944 2.0449 0.7835

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1703.97837546 Eh

Energy Value Units
HF -1703.9783755 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4729 -3.3599 -0.4063 7.3043

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9637 -130.0814 -136.1033 16.4540 2.0413 0.8162

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