GENERAL INFO

Title: bromuconazole_trans_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432530
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: -4236.92403264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 0.2562 -0.9294 0.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8430 -147.9003 -141.5429 9.2679 6.2106 -0.1491

JOB |

Energies

Energy Value Units
SCF Done: -4236.92403264 Eh
Zero-point correction 0.236681 Eh
Thermal correction to Energy 0.254282 Eh
Thermal correction to Enthalpy 0.255226 Eh
Thermal correction to Gibbs Free Energy 0.188156 Eh
Sum of electronic and zero-point Energies -4236.687351 Eh
Sum of electronic and thermal Energies -4236.669750 Eh
Sum of electronic and thermal Enthalpies -4236.668806 Eh
Sum of electronic and thermal Free Energies -4236.735877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 0.2562 -0.9294 0.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8431 -147.9003 -141.5429 9.2679 6.2106 -0.1491

JOB |

Energies

Energy Value Units
SCF Done: -4236.92403264 Eh

Energy Value Units
HF -4236.9240326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 0.2562 -0.9294 0.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8430 -147.9003 -141.5429 9.2679 6.2106 -0.1491

JOB |

Energies

Energy Value Units
SCF Done: -4236.92403264 Eh

Energy Value Units
HF -4236.9240326 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2184 0.2562 -0.9294 0.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.8430 -147.9003 -141.5429 9.2679 6.2106 -0.1491

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98686476 Eh

Energy Value Units
HF -4236.9868648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2322 0.1940 -0.9782 1.0240

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5883 -147.5812 -141.0066 9.1324 5.9500 -0.0692

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