GENERAL INFO

Title: epoxiconazole_RR_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432440
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

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Energies

Energy Value Units
SCF Done: -1455.46016726 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 -0.7274 0.6218 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6041 -130.0724 -136.0525 -11.6705 -8.6047 -2.4521

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Energies

Energy Value Units
SCF Done: -1455.46016726 Eh
Zero-point correction 0.268944 Eh
Thermal correction to Energy 0.287823 Eh
Thermal correction to Enthalpy 0.288767 Eh
Thermal correction to Gibbs Free Energy 0.218302 Eh
Sum of electronic and zero-point Energies -1455.191223 Eh
Sum of electronic and thermal Energies -1455.172344 Eh
Sum of electronic and thermal Enthalpies -1455.171400 Eh
Sum of electronic and thermal Free Energies -1455.241866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 -0.7274 0.6218 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6041 -130.0724 -136.0525 -11.6705 -8.6047 -2.4521

JOB |

Energies

Energy Value Units
SCF Done: -1455.46016726 Eh

Energy Value Units
HF -1455.4601673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 -0.7274 0.6218 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6041 -130.0724 -136.0525 -11.6705 -8.6047 -2.4521

JOB |

Energies

Energy Value Units
SCF Done: -1455.46016726 Eh

Energy Value Units
HF -1455.4601673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6338 -0.7274 0.6218 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6041 -130.0724 -136.0525 -11.6705 -8.6047 -2.4521

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.53364885 Eh

Energy Value Units
HF -1455.5336488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6481 -0.7517 0.6640 3.7834

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4767 -129.6429 -135.8115 -11.1592 -8.1918 -2.2988

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