GENERAL INFO

Title: bromuconazole_trans_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432524
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: -4236.91741731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1815 -0.1992 -2.6116 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0523 -152.6677 -140.0312 6.1387 3.6320 -1.2843

JOB |

Energies

Energy Value Units
SCF Done: -4236.91741731 Eh
Zero-point correction 0.237094 Eh
Thermal correction to Energy 0.254681 Eh
Thermal correction to Enthalpy 0.255625 Eh
Thermal correction to Gibbs Free Energy 0.188895 Eh
Sum of electronic and zero-point Energies -4236.680323 Eh
Sum of electronic and thermal Energies -4236.662737 Eh
Sum of electronic and thermal Enthalpies -4236.661792 Eh
Sum of electronic and thermal Free Energies -4236.728522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1815 -0.1992 -2.6116 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0523 -152.6677 -140.0312 6.1387 3.6320 -1.2843

JOB |

Energies

Energy Value Units
SCF Done: -4236.91741731 Eh

Energy Value Units
HF -4236.9174173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1815 -0.1992 -2.6116 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0523 -152.6677 -140.0312 6.1387 3.6320 -1.2843

JOB |

Energies

Energy Value Units
SCF Done: -4236.91741731 Eh

Energy Value Units
HF -4236.9174173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1815 -0.1992 -2.6116 4.1209

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.0523 -152.6677 -140.0312 6.1387 3.6320 -1.2843

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98012845 Eh

Energy Value Units
HF -4236.9801285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1680 -0.2997 -2.6536 4.1434

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9083 -152.3309 -139.6136 5.8807 3.4766 -1.1627

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