GENERAL INFO

Title: bromuconazole_trans_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432529
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: -4236.92513653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 -0.2167 -2.3998 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7332 -152.4996 -139.9100 5.9875 3.5930 -1.3931

JOB |

Energies

Energy Value Units
SCF Done: -4236.92513653 Eh
Zero-point correction 0.237124 Eh
Thermal correction to Energy 0.254714 Eh
Thermal correction to Enthalpy 0.255658 Eh
Thermal correction to Gibbs Free Energy 0.188825 Eh
Sum of electronic and zero-point Energies -4236.688012 Eh
Sum of electronic and thermal Energies -4236.670422 Eh
Sum of electronic and thermal Enthalpies -4236.669478 Eh
Sum of electronic and thermal Free Energies -4236.736311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 -0.2167 -2.3998 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7332 -152.4996 -139.9100 5.9875 3.5930 -1.3931

JOB |

Energies

Energy Value Units
SCF Done: -4236.92513653 Eh

Energy Value Units
HF -4236.9251365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 -0.2167 -2.3998 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7332 -152.4996 -139.9100 5.9875 3.5930 -1.3931

JOB |

Energies

Energy Value Units
SCF Done: -4236.92513653 Eh

Energy Value Units
HF -4236.9251365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0530 -0.2167 -2.3998 3.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7332 -152.4996 -139.9100 5.9875 3.5930 -1.3931

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98802003 Eh

Energy Value Units
HF -4236.98802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0360 -0.3121 -2.4280 3.9000

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.4959 -152.1455 -139.4857 5.7142 3.4393 -1.2748

Report data Creative Commons License
This HTML file Creative Commons License