GENERAL INFO

Title: bromuconazole_trans_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432526
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: -4236.92343643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4899 1.1430 3.9451 6.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5061 -157.0213 -136.7288 -16.0036 -0.1864 6.3230

JOB |

Energies

Energy Value Units
SCF Done: -4236.92343643 Eh
Zero-point correction 0.236677 Eh
Thermal correction to Energy 0.254147 Eh
Thermal correction to Enthalpy 0.255092 Eh
Thermal correction to Gibbs Free Energy 0.188307 Eh
Sum of electronic and zero-point Energies -4236.686759 Eh
Sum of electronic and thermal Energies -4236.669289 Eh
Sum of electronic and thermal Enthalpies -4236.668345 Eh
Sum of electronic and thermal Free Energies -4236.735130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4899 1.1430 3.9451 6.0851

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5061 -157.0213 -136.7288 -16.0036 -0.1864 6.3230

JOB |

Energies

Energy Value Units
SCF Done: -4236.92343643 Eh

Energy Value Units
HF -4236.9234364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4899 1.1430 3.9451 6.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5061 -157.0213 -136.7289 -16.0036 -0.1864 6.3230

JOB |

Energies

Energy Value Units
SCF Done: -4236.92343643 Eh

Energy Value Units
HF -4236.9234364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4899 1.1430 3.9451 6.0852

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.5061 -157.0213 -136.7289 -16.0036 -0.1864 6.3230

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -4236.98649746 Eh

Energy Value Units
HF -4236.9864975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3894 1.1654 3.8651 5.9636

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2489 -156.5964 -136.4634 -15.6963 -0.1851 6.0778

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