GENERAL INFO

Title: bromuconazole_cis_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432571
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: -4236.92505880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 -5.2455 -1.8962 6.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4176 -156.8913 -139.1575 -1.3460 -1.4766 4.2885

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Energies

Energy Value Units
SCF Done: -4236.92505880 Eh
Zero-point correction 0.236624 Eh
Thermal correction to Energy 0.254221 Eh
Thermal correction to Enthalpy 0.255165 Eh
Thermal correction to Gibbs Free Energy 0.187820 Eh
Sum of electronic and zero-point Energies -4236.688434 Eh
Sum of electronic and thermal Energies -4236.670838 Eh
Sum of electronic and thermal Enthalpies -4236.669894 Eh
Sum of electronic and thermal Free Energies -4236.737239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 -5.2455 -1.8962 6.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4176 -156.8914 -139.1576 -1.3460 -1.4766 4.2885

JOB |

Energies

Energy Value Units
SCF Done: -4236.92505880 Eh

Energy Value Units
HF -4236.9250588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 -5.2455 -1.8962 6.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4176 -156.8913 -139.1575 -1.3460 -1.4766 4.2885

JOB |

Energies

Energy Value Units
SCF Done: -4236.92505880 Eh

Energy Value Units
HF -4236.9250588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6437 -5.2455 -1.8962 6.1725

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4176 -156.8913 -139.1575 -1.3460 -1.4766 4.2885

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4236.98788613 Eh

Energy Value Units
HF -4236.9878861 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5931 -5.1240 -1.8914 6.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4914 -156.1698 -138.8878 -1.2945 -1.5517 4.1655

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