GENERAL INFO

Title: bromuconazole_trans_CONF7_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432527
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H12BrCl2N3O
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: -4236.92304092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6398 -1.2169 1.6580 3.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9059 -159.5456 -134.6899 -11.5447 0.5926 2.9447

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Energies

Energy Value Units
SCF Done: -4236.92304092 Eh
Zero-point correction 0.237000 Eh
Thermal correction to Energy 0.254520 Eh
Thermal correction to Enthalpy 0.255464 Eh
Thermal correction to Gibbs Free Energy 0.188786 Eh
Sum of electronic and zero-point Energies -4236.686041 Eh
Sum of electronic and thermal Energies -4236.668521 Eh
Sum of electronic and thermal Enthalpies -4236.667576 Eh
Sum of electronic and thermal Free Energies -4236.734255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6398 -1.2169 1.6580 3.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9059 -159.5456 -134.6899 -11.5447 0.5926 2.9446

JOB |

Energies

Energy Value Units
SCF Done: -4236.92304092 Eh

Energy Value Units
HF -4236.9230409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6398 -1.2169 1.6580 3.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9059 -159.5456 -134.6899 -11.5447 0.5926 2.9447

JOB |

Energies

Energy Value Units
SCF Done: -4236.92304092 Eh

Energy Value Units
HF -4236.9230409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6398 -1.2169 1.6580 3.3464

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9059 -159.5456 -134.6899 -11.5447 0.5926 2.9447

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4236.98615102 Eh

Energy Value Units
HF -4236.986151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5474 -1.1208 1.6216 3.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.7746 -158.8770 -134.4828 -11.4384 0.5869 2.8411

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