GENERAL INFO

Title: imibenconazole_cis_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432235
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: -2653.80874456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8085 -5.1452 -1.6048 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874456 Eh
Zero-point correction 0.271396 Eh
Thermal correction to Energy 0.293831 Eh
Thermal correction to Enthalpy 0.294776 Eh
Thermal correction to Gibbs Free Energy 0.215461 Eh
Sum of electronic and zero-point Energies -2653.537349 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 -2653.593283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8085 -5.1452 -1.6048 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874456 Eh

Energy Value Units
HF -2653.8087446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8085 -5.1452 -1.6048 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874456 Eh

Energy Value Units
HF -2653.8087446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8085 -5.1452 -1.6048 5.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0942 -167.8890 -181.6136 -0.0896 -1.6776 -2.6229

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.89179126 Eh

Energy Value Units
HF -2653.8917913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9120 -5.1655 -1.6232 5.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7240 -167.6226 -180.7498 0.0724 -1.4237 -2.6264

Report data Creative Commons License
This HTML file Creative Commons License