GENERAL INFO

Title: epoxiconazole_RS_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432427
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1455.45887757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9485 -1.7590 -1.9889 6.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1486 -152.7816 -135.4023 -7.6937 6.7529 5.7830

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Energies

Energy Value Units
SCF Done: -1455.45887757 Eh
Zero-point correction 0.269124 Eh
Thermal correction to Energy 0.287965 Eh
Thermal correction to Enthalpy 0.288910 Eh
Thermal correction to Gibbs Free Energy 0.218606 Eh
Sum of electronic and zero-point Energies -1455.189754 Eh
Sum of electronic and thermal Energies -1455.170912 Eh
Sum of electronic and thermal Enthalpies -1455.169968 Eh
Sum of electronic and thermal Free Energies -1455.240272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9485 -1.7590 -1.9889 6.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1486 -152.7816 -135.4023 -7.6937 6.7529 5.7830

JOB |

Energies

Energy Value Units
SCF Done: -1455.45887757 Eh

Energy Value Units
HF -1455.4588776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9485 -1.7590 -1.9889 6.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1486 -152.7816 -135.4023 -7.6937 6.7529 5.7830

JOB |

Energies

Energy Value Units
SCF Done: -1455.45887757 Eh

Energy Value Units
HF -1455.4588776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9485 -1.7590 -1.9889 6.5142

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1486 -152.7816 -135.4023 -7.6937 6.7529 5.7830

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.53218649 Eh

Energy Value Units
HF -1455.5321865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7976 -1.7688 -1.9088 6.3549

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2973 -152.0877 -135.0532 -7.7614 6.5029 5.5310

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