GENERAL INFO

Title: difenoconazole_RS_CONF64_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432492
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H17Cl2N3O3
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: -2044.96759049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 3.7868 1.6464 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4249 -170.0340 -164.1094 14.2658 10.2901 11.1352

JOB |

Energies

Energy Value Units
SCF Done: -2044.96759049 Eh
Zero-point correction 0.334025 Eh
Thermal correction to Energy 0.357270 Eh
Thermal correction to Enthalpy 0.358215 Eh
Thermal correction to Gibbs Free Energy 0.277622 Eh
Sum of electronic and zero-point Energies -2044.633565 Eh
Sum of electronic and thermal Energies -2044.610320 Eh
Sum of electronic and thermal Enthalpies -2044.609376 Eh
Sum of electronic and thermal Free Energies -2044.689968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 3.7868 1.6464 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4249 -170.0340 -164.1094 14.2658 10.2901 11.1352

JOB |

Energies

Energy Value Units
SCF Done: -2044.96759049 Eh

Energy Value Units
HF -2044.9675905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 3.7868 1.6464 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4249 -170.0340 -164.1094 14.2658 10.2901 11.1352

JOB |

Energies

Energy Value Units
SCF Done: -2044.96759049 Eh

Energy Value Units
HF -2044.9675905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6423 3.7868 1.6464 5.5061

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.4249 -170.0340 -164.1094 14.2658 10.2901 11.1352

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05563467 Eh

Energy Value Units
HF -2045.0556347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6137 3.8088 1.5311 5.4690

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0733 -169.4869 -163.7619 13.3721 10.2224 10.6727

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