GENERAL INFO

Title: bromuconazole_cis_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432539
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: -4236.92295230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -0.9835 -0.5150 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6451 -158.1889 -141.8461 12.4706 -1.5540 3.3537

JOB |

Energies

Energy Value Units
SCF Done: -4236.92295230 Eh
Zero-point correction 0.236974 Eh
Thermal correction to Energy 0.254606 Eh
Thermal correction to Enthalpy 0.255551 Eh
Thermal correction to Gibbs Free Energy 0.188299 Eh
Sum of electronic and zero-point Energies -4236.685978 Eh
Sum of electronic and thermal Energies -4236.668346 Eh
Sum of electronic and thermal Enthalpies -4236.667402 Eh
Sum of electronic and thermal Free Energies -4236.734653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -0.9835 -0.5150 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6451 -158.1889 -141.8461 12.4706 -1.5540 3.3537

JOB |

Energies

Energy Value Units
SCF Done: -4236.92295230 Eh

Energy Value Units
HF -4236.9229523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -0.9835 -0.5150 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6451 -158.1889 -141.8461 12.4706 -1.5540 3.3537

JOB |

Energies

Energy Value Units
SCF Done: -4236.92295230 Eh

Energy Value Units
HF -4236.9229523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1009 -0.9835 -0.5150 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6451 -158.1889 -141.8461 12.4706 -1.5540 3.3537

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98600082 Eh

Energy Value Units
HF -4236.9860008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9775 -0.9373 -0.5470 4.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.9039 -157.4375 -141.4587 12.2777 -1.6164 3.2735

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