GENERAL INFO

Title: imibenconazole_cis_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432233
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: -2653.80874455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8103 -5.1458 -1.6034 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0935 -167.8903 -181.6089 -0.0889 -1.6752 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874455 Eh
Zero-point correction 0.271390 Eh
Thermal correction to Energy 0.293828 Eh
Thermal correction to Enthalpy 0.294772 Eh
Thermal correction to Gibbs Free Energy 0.215446 Eh
Sum of electronic and zero-point Energies -2653.537354 Eh
Sum of electronic and thermal Energies -2653.514917 Eh
Sum of electronic and thermal Enthalpies -2653.513972 Eh
Sum of electronic and thermal Free Energies -2653.593299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8103 -5.1458 -1.6034 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0935 -167.8903 -181.6089 -0.0889 -1.6752 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874455 Eh

Energy Value Units
HF -2653.8087445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8103 -5.1458 -1.6034 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0935 -167.8903 -181.6089 -0.0889 -1.6752 -2.6245

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874455 Eh

Energy Value Units
HF -2653.8087445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8103 -5.1458 -1.6034 5.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0935 -167.8903 -181.6089 -0.0889 -1.6752 -2.6245

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.89179111 Eh

Energy Value Units
HF -2653.8917911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9137 -5.1662 -1.6217 5.4913

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7233 -167.6238 -180.7452 0.0730 -1.4212 -2.6281

Report data Creative Commons License
This HTML file Creative Commons License