GENERAL INFO

Title: hexaconazole_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432261
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: -1703.91915390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7026 -0.3972 1.4891 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7734 -141.6341 -130.1957 2.3751 -9.1830 -2.4490

JOB |

Energies

Energy Value Units
SCF Done: -1703.91915390 Eh
Zero-point correction 0.295802 Eh
Thermal correction to Energy 0.314970 Eh
Thermal correction to Enthalpy 0.315914 Eh
Thermal correction to Gibbs Free Energy 0.245949 Eh
Sum of electronic and zero-point Energies -1703.623352 Eh
Sum of electronic and thermal Energies -1703.604184 Eh
Sum of electronic and thermal Enthalpies -1703.603240 Eh
Sum of electronic and thermal Free Energies -1703.673205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7026 -0.3972 1.4891 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7734 -141.6341 -130.1957 2.3751 -9.1830 -2.4490

JOB |

Energies

Energy Value Units
SCF Done: -1703.91915390 Eh

Energy Value Units
HF -1703.9191539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7026 -0.3972 1.4891 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7734 -141.6341 -130.1957 2.3751 -9.1830 -2.4490

JOB |

Energies

Energy Value Units
SCF Done: -1703.91915390 Eh

Energy Value Units
HF -1703.9191539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7026 -0.3972 1.4891 3.1112

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7734 -141.6341 -130.1957 2.3751 -9.1830 -2.4490

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1703.98035668 Eh

Energy Value Units
HF -1703.9803567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7258 -0.4326 1.4315 3.1091

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3924 -141.2080 -129.8444 2.2608 -8.7982 -2.4655

Report data Creative Commons License
This HTML file Creative Commons License