GENERAL INFO

Title: bromuconazole_trans_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432525
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: -4236.91646067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 0.3866 -1.0837 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9372 -148.2537 -141.3689 9.6093 6.2399 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -4236.91646067 Eh
Zero-point correction 0.236593 Eh
Thermal correction to Energy 0.254235 Eh
Thermal correction to Enthalpy 0.255179 Eh
Thermal correction to Gibbs Free Energy 0.187801 Eh
Sum of electronic and zero-point Energies -4236.679867 Eh
Sum of electronic and thermal Energies -4236.662226 Eh
Sum of electronic and thermal Enthalpies -4236.661282 Eh
Sum of electronic and thermal Free Energies -4236.728659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 0.3866 -1.0837 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9372 -148.2537 -141.3689 9.6093 6.2399 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -4236.91646067 Eh

Energy Value Units
HF -4236.9164607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 0.3866 -1.0837 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9372 -148.2537 -141.3689 9.6093 6.2400 0.0107

JOB |

Energies

Energy Value Units
SCF Done: -4236.91646067 Eh

Energy Value Units
HF -4236.9164607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3118 0.3866 -1.0837 1.1921

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9372 -148.2537 -141.3689 9.6093 6.2400 0.0107

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.97910386 Eh

Energy Value Units
HF -4236.9791039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3260 0.3222 -1.1460 1.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7698 -147.9381 -140.8286 9.5008 5.9775 0.0929

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