GENERAL INFO

Title: epoxiconazole_RR_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432441
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: -1455.45985114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1386 1.3723 2.8579 3.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1673 -148.7916 -135.5528 2.4524 -16.4202 6.5927

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Energies

Energy Value Units
SCF Done: -1455.45985114 Eh
Zero-point correction 0.269054 Eh
Thermal correction to Energy 0.287869 Eh
Thermal correction to Enthalpy 0.288814 Eh
Thermal correction to Gibbs Free Energy 0.218518 Eh
Sum of electronic and zero-point Energies -1455.190797 Eh
Sum of electronic and thermal Energies -1455.171982 Eh
Sum of electronic and thermal Enthalpies -1455.171037 Eh
Sum of electronic and thermal Free Energies -1455.241333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1386 1.3723 2.8579 3.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1673 -148.7916 -135.5528 2.4524 -16.4202 6.5927

JOB |

Energies

Energy Value Units
SCF Done: -1455.45985114 Eh

Energy Value Units
HF -1455.4598511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1386 1.3723 2.8579 3.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1673 -148.7916 -135.5528 2.4524 -16.4202 6.5927

JOB |

Energies

Energy Value Units
SCF Done: -1455.45985114 Eh

Energy Value Units
HF -1455.4598511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1386 1.3723 2.8579 3.8242

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1673 -148.7916 -135.5528 2.4524 -16.4202 6.5927

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.53337608 Eh

Energy Value Units
HF -1455.5333761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1112 1.4273 2.8399 3.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7199 -147.9186 -135.1344 2.1435 -15.9910 6.1530

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