GENERAL INFO

Title: bromuconazole_trans_CONF8_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432521
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: -4236.91726153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6804 1.2332 4.4714 6.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1336 -157.8198 -136.4786 -16.4605 -0.6341 6.6476

JOB |

Energies

Energy Value Units
SCF Done: -4236.91726153 Eh
Zero-point correction 0.236762 Eh
Thermal correction to Energy 0.254251 Eh
Thermal correction to Enthalpy 0.255195 Eh
Thermal correction to Gibbs Free Energy 0.188059 Eh
Sum of electronic and zero-point Energies -4236.680500 Eh
Sum of electronic and thermal Energies -4236.663011 Eh
Sum of electronic and thermal Enthalpies -4236.662067 Eh
Sum of electronic and thermal Free Energies -4236.729203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6804 1.2332 4.4714 6.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1336 -157.8199 -136.4786 -16.4605 -0.6341 6.6476

JOB |

Energies

Energy Value Units
SCF Done: -4236.91726153 Eh

Energy Value Units
HF -4236.9172615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6804 1.2332 4.4714 6.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1336 -157.8198 -136.4786 -16.4605 -0.6341 6.6476

JOB |

Energies

Energy Value Units
SCF Done: -4236.91726153 Eh

Energy Value Units
HF -4236.9172615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6804 1.2332 4.4714 6.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1336 -157.8198 -136.4786 -16.4605 -0.6341 6.6476

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98002953 Eh

Energy Value Units
HF -4236.9800295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5870 1.2621 4.3909 6.4741

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9173 -157.4117 -136.2260 -16.1631 -0.6145 6.4221

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