GENERAL INFO

Title: imibenconazole_trans_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432219
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13Cl3N4S
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: -2653.80804064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 -0.5613 1.1024 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3613 -181.9525 -163.4237 13.2330 0.6795 0.8517

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Energies

Energy Value Units
SCF Done: -2653.80804064 Eh
Zero-point correction 0.270844 Eh
Thermal correction to Energy 0.292589 Eh
Thermal correction to Enthalpy 0.293533 Eh
Thermal correction to Gibbs Free Energy 0.216319 Eh
Sum of electronic and zero-point Energies -2653.537196 Eh
Sum of electronic and thermal Energies -2653.515451 Eh
Sum of electronic and thermal Enthalpies -2653.514507 Eh
Sum of electronic and thermal Free Energies -2653.591721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 -0.5613 1.1024 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3613 -181.9525 -163.4237 13.2330 0.6795 0.8517

JOB |

Energies

Energy Value Units
SCF Done: -2653.80804064 Eh

Energy Value Units
HF -2653.8080406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 -0.5613 1.1024 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3613 -181.9525 -163.4237 13.2330 0.6795 0.8517

JOB |

Energies

Energy Value Units
SCF Done: -2653.80804064 Eh

Energy Value Units
HF -2653.8080406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1584 -0.5613 1.1024 1.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3613 -181.9525 -163.4237 13.2330 0.6795 0.8517

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2653.89114983 Eh

Energy Value Units
HF -2653.8911498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1310 -0.7163 1.1564 1.3666

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.3107 -181.6274 -163.0431 12.9034 0.3945 0.7507

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