GENERAL INFO

Title: bromuconazole_cis_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432533
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -4236.91675431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4554 -3.7517 -0.3030 6.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9680 -140.5404 -141.1245 -2.6377 7.0587 1.2438

JOB |

Energies

Energy Value Units
SCF Done: -4236.91675432 Eh
Zero-point correction 0.236842 Eh
Thermal correction to Energy 0.254320 Eh
Thermal correction to Enthalpy 0.255264 Eh
Thermal correction to Gibbs Free Energy 0.189225 Eh
Sum of electronic and zero-point Energies -4236.679912 Eh
Sum of electronic and thermal Energies -4236.662435 Eh
Sum of electronic and thermal Enthalpies -4236.661490 Eh
Sum of electronic and thermal Free Energies -4236.727529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4554 -3.7517 -0.3030 6.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9680 -140.5404 -141.1245 -2.6377 7.0587 1.2438

JOB |

Energies

Energy Value Units
SCF Done: -4236.91675432 Eh

Energy Value Units
HF -4236.9167543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4554 -3.7517 -0.3030 6.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9680 -140.5404 -141.1245 -2.6377 7.0587 1.2438

JOB |

Energies

Energy Value Units
SCF Done: -4236.91675432 Eh

Energy Value Units
HF -4236.9167543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4554 -3.7517 -0.3030 6.6279

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.9680 -140.5404 -141.1245 -2.6377 7.0587 1.2438

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.97947659 Eh

Energy Value Units
HF -4236.9794766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4038 -3.6722 -0.3735 6.5441

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8865 -140.3499 -140.5685 -2.5831 6.8409 1.1872

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