GENERAL INFO

Title: bromuconazole_trans_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432528
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -4236.92382179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3040 0.3600 0.2597 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6334 -157.0654 -141.5385 -15.6224 0.5022 4.6596

JOB |

Energies

Energy Value Units
SCF Done: -4236.92382179 Eh
Zero-point correction 0.236739 Eh
Thermal correction to Energy 0.254441 Eh
Thermal correction to Enthalpy 0.255385 Eh
Thermal correction to Gibbs Free Energy 0.187496 Eh
Sum of electronic and zero-point Energies -4236.687083 Eh
Sum of electronic and thermal Energies -4236.669381 Eh
Sum of electronic and thermal Enthalpies -4236.668437 Eh
Sum of electronic and thermal Free Energies -4236.736326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3040 0.3600 0.2597 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6334 -157.0654 -141.5385 -15.6224 0.5022 4.6596

JOB |

Energies

Energy Value Units
SCF Done: -4236.92382179 Eh

Energy Value Units
HF -4236.9238218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3040 0.3600 0.2597 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6334 -157.0654 -141.5385 -15.6224 0.5022 4.6596

JOB |

Energies

Energy Value Units
SCF Done: -4236.92382179 Eh

Energy Value Units
HF -4236.9238218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3040 0.3600 0.2597 4.3268

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6334 -157.0654 -141.5385 -15.6224 0.5022 4.6596

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98679889 Eh

Energy Value Units
HF -4236.9867989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1958 0.4401 0.2405 4.2256

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7159 -156.3804 -141.2285 -15.4735 0.4995 4.4915

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