GENERAL INFO

Title: bromuconazole_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432537
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: -4236.91763892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9550 -5.4236 -2.1154 6.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6625 -156.0926 -139.4215 -0.6910 -1.6877 4.2191

JOB |

Energies

Energy Value Units
SCF Done: -4236.91763892 Eh
Zero-point correction 0.236586 Eh
Thermal correction to Energy 0.254179 Eh
Thermal correction to Enthalpy 0.255123 Eh
Thermal correction to Gibbs Free Energy 0.187881 Eh
Sum of electronic and zero-point Energies -4236.681053 Eh
Sum of electronic and thermal Energies -4236.663460 Eh
Sum of electronic and thermal Enthalpies -4236.662516 Eh
Sum of electronic and thermal Free Energies -4236.729758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9550 -5.4236 -2.1154 6.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6625 -156.0926 -139.4215 -0.6910 -1.6877 4.2191

JOB |

Energies

Energy Value Units
SCF Done: -4236.91763892 Eh

Energy Value Units
HF -4236.9176389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9550 -5.4236 -2.1154 6.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6625 -156.0926 -139.4215 -0.6910 -1.6877 4.2191

JOB |

Energies

Energy Value Units
SCF Done: -4236.91763892 Eh

Energy Value Units
HF -4236.9176389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9550 -5.4236 -2.1154 6.5286

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6625 -156.0926 -139.4215 -0.6910 -1.6877 4.2191

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98021909 Eh

Energy Value Units
HF -4236.9802191 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9113 -5.3106 -2.1163 6.4154

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8056 -155.4018 -139.1458 -0.6295 -1.7411 4.1125

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