GENERAL INFO

Title: bromuconazole_cis_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432538
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: -4236.92361819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1272 -3.4773 -0.3036 6.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9636 -140.7666 -141.1571 -2.6579 6.8492 1.5392

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Energies

Energy Value Units
SCF Done: -4236.92361819 Eh
Zero-point correction 0.236881 Eh
Thermal correction to Energy 0.254336 Eh
Thermal correction to Enthalpy 0.255280 Eh
Thermal correction to Gibbs Free Energy 0.189322 Eh
Sum of electronic and zero-point Energies -4236.686737 Eh
Sum of electronic and thermal Energies -4236.669283 Eh
Sum of electronic and thermal Enthalpies -4236.668338 Eh
Sum of electronic and thermal Free Energies -4236.734296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1272 -3.4773 -0.3036 6.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9636 -140.7666 -141.1571 -2.6579 6.8492 1.5392

JOB |

Energies

Energy Value Units
SCF Done: -4236.92361819 Eh

Energy Value Units
HF -4236.9236182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1272 -3.4773 -0.3036 6.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9636 -140.7666 -141.1571 -2.6579 6.8492 1.5392

JOB |

Energies

Energy Value Units
SCF Done: -4236.92361819 Eh

Energy Value Units
HF -4236.9236182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1272 -3.4773 -0.3036 6.2026

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.9636 -140.7666 -141.1571 -2.6579 6.8492 1.5392

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -4236.98654631 Eh

Energy Value Units
HF -4236.9865463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0734 -3.3904 -0.3644 6.1129

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7767 -140.5585 -140.6002 -2.5939 6.6302 1.4868

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