GENERAL INFO

Title: epoxiconazole_RS_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432420
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: -1455.45338135 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1046 -2.4440 -2.2320 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9084 -159.3396 -131.7876 -2.6306 -1.8334 1.7893

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Energies

Energy Value Units
SCF Done: -1455.45338135 Eh
Zero-point correction 0.269537 Eh
Thermal correction to Energy 0.288204 Eh
Thermal correction to Enthalpy 0.289148 Eh
Thermal correction to Gibbs Free Energy 0.220085 Eh
Sum of electronic and zero-point Energies -1455.183845 Eh
Sum of electronic and thermal Energies -1455.165178 Eh
Sum of electronic and thermal Enthalpies -1455.164234 Eh
Sum of electronic and thermal Free Energies -1455.233296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1046 -2.4440 -2.2320 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9084 -159.3396 -131.7876 -2.6306 -1.8334 1.7893

JOB |

Energies

Energy Value Units
SCF Done: -1455.45338135 Eh

Energy Value Units
HF -1455.4533814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1046 -2.4440 -2.2320 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9084 -159.3396 -131.7876 -2.6306 -1.8334 1.7893

JOB |

Energies

Energy Value Units
SCF Done: -1455.45338135 Eh

Energy Value Units
HF -1455.4533814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1046 -2.4440 -2.2320 6.0838

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9084 -159.3396 -131.7876 -2.6306 -1.8334 1.7893

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.52626143 Eh

Energy Value Units
HF -1455.5262614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9609 -2.4832 -2.2045 5.9696

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0001 -158.4618 -131.5786 -2.5830 -1.9402 1.6953

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