GENERAL INFO

Title: epoxiconazole_RS_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432419
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: -1455.45344622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4981 -2.2005 -2.0409 6.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3513 -156.8022 -135.6410 0.7423 -2.0890 3.6674

JOB |

Energies

Energy Value Units
SCF Done: -1455.45344622 Eh
Zero-point correction 0.269523 Eh
Thermal correction to Energy 0.288144 Eh
Thermal correction to Enthalpy 0.289088 Eh
Thermal correction to Gibbs Free Energy 0.220301 Eh
Sum of electronic and zero-point Energies -1455.183923 Eh
Sum of electronic and thermal Energies -1455.165302 Eh
Sum of electronic and thermal Enthalpies -1455.164358 Eh
Sum of electronic and thermal Free Energies -1455.233145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4981 -2.2005 -2.0409 6.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3513 -156.8022 -135.6410 0.7423 -2.0890 3.6674

JOB |

Energies

Energy Value Units
SCF Done: -1455.45344622 Eh

Energy Value Units
HF -1455.4534462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4981 -2.2005 -2.0409 6.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3513 -156.8022 -135.6410 0.7423 -2.0890 3.6674

JOB |

Energies

Energy Value Units
SCF Done: -1455.45344622 Eh

Energy Value Units
HF -1455.4534462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4981 -2.2005 -2.0409 6.2639

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3513 -156.8022 -135.6410 0.7423 -2.0890 3.6674

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.52645431 Eh

Energy Value Units
HF -1455.5264543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3598 -2.2482 -2.0119 6.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4952 -156.0123 -135.3460 0.7159 -2.1868 3.5143

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