GENERAL INFO

Title: bromuconazole_cis_CONF13_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432536
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: -4236.91772427 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5809 -6.5480 -0.1652 6.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9533 -155.1803 -133.0530 -1.1482 -0.8629 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -4236.91772427 Eh
Zero-point correction 0.236685 Eh
Thermal correction to Energy 0.254210 Eh
Thermal correction to Enthalpy 0.255154 Eh
Thermal correction to Gibbs Free Energy 0.188313 Eh
Sum of electronic and zero-point Energies -4236.681039 Eh
Sum of electronic and thermal Energies -4236.663514 Eh
Sum of electronic and thermal Enthalpies -4236.662570 Eh
Sum of electronic and thermal Free Energies -4236.729411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5809 -6.5480 -0.1652 6.5758

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9534 -155.1803 -133.0530 -1.1482 -0.8629 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -4236.91772427 Eh

Energy Value Units
HF -4236.9177243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5809 -6.5480 -0.1652 6.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9533 -155.1803 -133.0530 -1.1482 -0.8629 1.7261

JOB |

Energies

Energy Value Units
SCF Done: -4236.91772427 Eh

Energy Value Units
HF -4236.9177243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5809 -6.5480 -0.1652 6.5757

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9533 -155.1803 -133.0530 -1.1482 -0.8629 1.7261

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98039757 Eh

Energy Value Units
HF -4236.9803976 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5549 -6.4198 -0.1831 6.4463

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8955 -154.5280 -132.8645 -1.1536 -0.9387 1.6944

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