GENERAL INFO

Title: bromuconazole_cis_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432562
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: -4236.92362949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -5.9535 -0.1919 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5027 -154.8763 -133.4794 -0.5623 -0.2486 1.4241

JOB |

Energies

Energy Value Units
SCF Done: -4236.92362949 Eh
Zero-point correction 0.236642 Eh
Thermal correction to Energy 0.254165 Eh
Thermal correction to Enthalpy 0.255109 Eh
Thermal correction to Gibbs Free Energy 0.188258 Eh
Sum of electronic and zero-point Energies -4236.686987 Eh
Sum of electronic and thermal Energies -4236.669464 Eh
Sum of electronic and thermal Enthalpies -4236.668520 Eh
Sum of electronic and thermal Free Energies -4236.735372 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -5.9535 -0.1919 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5027 -154.8763 -133.4794 -0.5623 -0.2486 1.4241

JOB |

Energies

Energy Value Units
SCF Done: -4236.92362949 Eh

Energy Value Units
HF -4236.9236295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -5.9535 -0.1919 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5027 -154.8763 -133.4794 -0.5623 -0.2486 1.4241

JOB |

Energies

Energy Value Units
SCF Done: -4236.92362949 Eh

Energy Value Units
HF -4236.9236295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 -5.9535 -0.1919 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5027 -154.8763 -133.4794 -0.5623 -0.2486 1.4241

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98663058 Eh

Energy Value Units
HF -4236.9866306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8067 -5.8218 -0.2097 5.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3947 -154.1888 -133.2885 -0.5851 -0.3411 1.3735

Report data Creative Commons License
This HTML file Creative Commons License