GENERAL INFO

Title: epoxiconazole_RR_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432439
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: -1455.46016735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6329 -0.7287 -0.6222 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6007 -130.0805 -136.0435 11.6780 -8.6076 2.4415

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Energies

Energy Value Units
SCF Done: -1455.46016735 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 0.218301 Eh
Sum of electronic and zero-point Energies -1455.191224 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
3.6329 -0.7287 -0.6222 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6007 -130.0805 -136.0435 11.6780 -8.6076 2.4415

JOB |

Energies

Energy Value Units
SCF Done: -1455.46016735 Eh

Energy Value Units
HF -1455.4601674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6329 -0.7287 -0.6222 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6007 -130.0805 -136.0435 11.6780 -8.6076 2.4415

JOB |

Energies

Energy Value Units
SCF Done: -1455.46016735 Eh

Energy Value Units
HF -1455.4601674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6329 -0.7287 -0.6222 3.7572

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.6007 -130.0805 -136.0435 11.6780 -8.6076 2.4415

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1455.53365046 Eh

Energy Value Units
HF -1455.5336505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6472 -0.7530 -0.6644 3.7829

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4734 -129.6507 -135.8030 11.1665 -8.1946 2.2885

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