GENERAL INFO

Title: imibenconazole_cis_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432236
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: -2653.80874449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8083 -5.1451 -1.6046 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1009 -167.8866 -181.6118 -0.0898 -1.6817 -2.6232

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Energies

Energy Value Units
SCF Done: -2653.80874449 Eh
Zero-point correction 0.271397 Eh
Thermal correction to Energy 0.293832 Eh
Thermal correction to Enthalpy 0.294776 Eh
Thermal correction to Gibbs Free Energy 0.215465 Eh
Sum of electronic and zero-point Energies -2653.537348 Eh
Sum of electronic and thermal Energies -2653.514913 Eh
Sum of electronic and thermal Enthalpies -2653.513969 Eh
Sum of electronic and thermal Free Energies -2653.593279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8083 -5.1451 -1.6046 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1009 -167.8866 -181.6118 -0.0898 -1.6817 -2.6232

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874449 Eh

Energy Value Units
HF -2653.8087445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8083 -5.1451 -1.6046 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1009 -167.8866 -181.6118 -0.0898 -1.6817 -2.6232

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874449 Eh

Energy Value Units
HF -2653.8087445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8083 -5.1451 -1.6046 5.4498

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.1009 -167.8866 -181.6118 -0.0898 -1.6817 -2.6232

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2653.89178995 Eh

Energy Value Units
HF -2653.8917899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9118 -5.1655 -1.6229 5.4907

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7305 -167.6202 -180.7482 0.0722 -1.4277 -2.6267

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