GENERAL INFO

Title: diniconazole_E_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432486
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O
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: -1742.01576135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 -0.7281 0.9856 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6265 -148.6252 -140.1560 4.0388 2.8906 3.2156

JOB |

Energies

Energy Value Units
SCF Done: -1742.01576135 Eh
Zero-point correction 0.299372 Eh
Thermal correction to Energy 0.319521 Eh
Thermal correction to Enthalpy 0.320466 Eh
Thermal correction to Gibbs Free Energy 0.249509 Eh
Sum of electronic and zero-point Energies -1741.716390 Eh
Sum of electronic and thermal Energies -1741.696240 Eh
Sum of electronic and thermal Enthalpies -1741.695296 Eh
Sum of electronic and thermal Free Energies -1741.766252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 -0.7281 0.9856 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6265 -148.6252 -140.1560 4.0388 2.8906 3.2155

JOB |

Energies

Energy Value Units
SCF Done: -1742.01576135 Eh

Energy Value Units
HF -1742.0157613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 -0.7281 0.9856 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6265 -148.6252 -140.1560 4.0388 2.8906 3.2155

JOB |

Energies

Energy Value Units
SCF Done: -1742.01576135 Eh

Energy Value Units
HF -1742.0157613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5602 -0.7281 0.9856 1.9838

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6265 -148.6252 -140.1560 4.0388 2.8906 3.2155

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.08043969 Eh

Energy Value Units
HF -1742.0804397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5280 -0.6883 0.8936 1.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4960 -148.0247 -139.7734 4.0855 2.8503 3.1465

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