GENERAL INFO

Title: epoxiconazole_RR_CONF3_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432436
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13ClFN3O
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: -1455.45378910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0074 1.6708 2.9942 3.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5057 -148.6056 -135.8460 3.5495 -18.2700 5.6251

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Energies

Energy Value Units
SCF Done: -1455.45378910 Eh
Zero-point correction 0.269226 Eh
Thermal correction to Energy 0.287937 Eh
Thermal correction to Enthalpy 0.288881 Eh
Thermal correction to Gibbs Free Energy 0.219481 Eh
Sum of electronic and zero-point Energies -1455.184563 Eh
Sum of electronic and thermal Energies -1455.165852 Eh
Sum of electronic and thermal Enthalpies -1455.164908 Eh
Sum of electronic and thermal Free Energies -1455.234308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0074 1.6708 2.9942 3.9733

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5057 -148.6056 -135.8460 3.5495 -18.2700 5.6251

JOB |

Energies

Energy Value Units
SCF Done: -1455.45378910 Eh

Energy Value Units
HF -1455.4537891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0074 1.6708 2.9942 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5056 -148.6056 -135.8460 3.5495 -18.2700 5.6252

JOB |

Energies

Energy Value Units
SCF Done: -1455.45378910 Eh

Energy Value Units
HF -1455.4537891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0074 1.6708 2.9942 3.9732

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5056 -148.6056 -135.8460 3.5495 -18.2700 5.6252

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.52699445 Eh

Energy Value Units
HF -1455.5269945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9821 1.7304 2.9897 3.9826

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9605 -147.7914 -135.4018 3.1910 -17.8144 5.2065

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