GENERAL INFO

Title: difenoconazole_RR_CONF54_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432508
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: -2044.96738158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6106 -4.5121 -2.0681 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9153 -178.8492 -164.5107 -0.9889 -4.1279 10.1656

JOB |

Energies

Energy Value Units
SCF Done: -2044.96738158 Eh
Zero-point correction 0.334516 Eh
Thermal correction to Energy 0.357640 Eh
Thermal correction to Enthalpy 0.358584 Eh
Thermal correction to Gibbs Free Energy 0.278473 Eh
Sum of electronic and zero-point Energies -2044.632865 Eh
Sum of electronic and thermal Energies -2044.609742 Eh
Sum of electronic and thermal Enthalpies -2044.608798 Eh
Sum of electronic and thermal Free Energies -2044.688909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6106 -4.5121 -2.0681 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9153 -178.8492 -164.5107 -0.9889 -4.1279 10.1656

JOB |

Energies

Energy Value Units
SCF Done: -2044.96738158 Eh

Energy Value Units
HF -2044.9673816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6106 -4.5121 -2.0681 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9153 -178.8492 -164.5107 -0.9889 -4.1279 10.1656

JOB |

Energies

Energy Value Units
SCF Done: -2044.96738158 Eh

Energy Value Units
HF -2044.9673816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6106 -4.5121 -2.0681 5.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9153 -178.8492 -164.5107 -0.9889 -4.1279 10.1656

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2045.05561365 Eh

Energy Value Units
HF -2045.0556136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6534 -4.4980 -1.9485 5.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.8374 -178.1522 -164.3136 -0.5170 -4.1439 9.8070

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