GENERAL INFO

Title: imibenconazole_trans_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432218
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: -2653.80874288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5352 -2.3969 -2.7290 5.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2725 -180.8495 -164.9657 -12.1534 -2.5815 2.8166

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874288 Eh
Zero-point correction 0.271240 Eh
Thermal correction to Energy 0.293781 Eh
Thermal correction to Enthalpy 0.294725 Eh
Thermal correction to Gibbs Free Energy 0.214234 Eh
Sum of electronic and zero-point Energies -2653.537503 Eh
Sum of electronic and thermal Energies -2653.514962 Eh
Sum of electronic and thermal Enthalpies -2653.514018 Eh
Sum of electronic and thermal Free Energies -2653.594509 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5352 -2.3969 -2.7290 5.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2725 -180.8495 -164.9657 -12.1534 -2.5815 2.8166

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874288 Eh

Energy Value Units
HF -2653.8087429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5352 -2.3969 -2.7290 5.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2725 -180.8495 -164.9657 -12.1534 -2.5815 2.8166

JOB |

Energies

Energy Value Units
SCF Done: -2653.80874288 Eh

Energy Value Units
HF -2653.8087429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5352 -2.3969 -2.7290 5.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.2725 -180.8495 -164.9657 -12.1534 -2.5815 2.8166

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.89174119 Eh

Energy Value Units
HF -2653.8917412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5478 -2.5001 -2.6463 5.8254

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.5697 -180.2586 -164.6087 -11.9958 -2.2342 2.8421

Report data Creative Commons License
This HTML file Creative Commons License