GENERAL INFO

Title: bromuconazole_cis_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432569
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: -4236.92362903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8489 -5.9527 -0.1937 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4967 -154.8706 -133.4777 -0.5667 -0.2483 1.4193

JOB |

Energies

Energy Value Units
SCF Done: -4236.92362903 Eh
Zero-point correction 0.236641 Eh
Thermal correction to Energy 0.254165 Eh
Thermal correction to Enthalpy 0.255109 Eh
Thermal correction to Gibbs Free Energy 0.188258 Eh
Sum of electronic and zero-point Energies -4236.686988 Eh
Sum of electronic and thermal Energies -4236.669464 Eh
Sum of electronic and thermal Enthalpies -4236.668520 Eh
Sum of electronic and thermal Free Energies -4236.735371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8489 -5.9527 -0.1937 6.0160

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4967 -154.8706 -133.4777 -0.5667 -0.2483 1.4193

JOB |

Energies

Energy Value Units
SCF Done: -4236.92362903 Eh

Energy Value Units
HF -4236.923629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8489 -5.9527 -0.1937 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4967 -154.8706 -133.4777 -0.5667 -0.2483 1.4193

JOB |

Energies

Energy Value Units
SCF Done: -4236.92362903 Eh

Energy Value Units
HF -4236.923629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8489 -5.9527 -0.1937 6.0161

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4967 -154.8706 -133.4777 -0.5667 -0.2483 1.4193

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98663019 Eh

Energy Value Units
HF -4236.9866302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8111 -5.8210 -0.2116 5.8811

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3888 -154.1831 -133.2867 -0.5895 -0.3407 1.3689

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