GENERAL INFO

Title: epoxiconazole_RR_CONF6_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432434
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: -1455.45357202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6926 -0.8406 0.6967 3.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4791 -129.3164 -135.9128 -12.5081 -8.5725 -2.6491

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Energies

Energy Value Units
SCF Done: -1455.45357202 Eh
Zero-point correction 0.269013 Eh
Thermal correction to Energy 0.287841 Eh
Thermal correction to Enthalpy 0.288785 Eh
Thermal correction to Gibbs Free Energy 0.218684 Eh
Sum of electronic and zero-point Energies -1455.184559 Eh
Sum of electronic and thermal Energies -1455.165731 Eh
Sum of electronic and thermal Enthalpies -1455.164787 Eh
Sum of electronic and thermal Free Energies -1455.234888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6926 -0.8406 0.6967 3.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4791 -129.3164 -135.9128 -12.5081 -8.5725 -2.6491

JOB |

Energies

Energy Value Units
SCF Done: -1455.45357202 Eh

Energy Value Units
HF -1455.453572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6926 -0.8406 0.6967 3.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4791 -129.3164 -135.9128 -12.5081 -8.5725 -2.6491

JOB |

Energies

Energy Value Units
SCF Done: -1455.45357202 Eh

Energy Value Units
HF -1455.453572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6926 -0.8406 0.6967 3.8506

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4791 -129.3164 -135.9128 -12.5081 -8.5725 -2.6491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1455.52677491 Eh

Energy Value Units
HF -1455.5267749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7119 -0.8696 0.7418 3.8839

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3660 -128.8598 -135.6594 -12.0200 -8.1607 -2.5050

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