GENERAL INFO

Title: metconazole_trans_CONF11_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465076
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H23ClN3O
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: 1 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: -1361.50783027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9093 2.1529 -2.5474 8.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2794 -117.2158 -125.6334 6.6821 -3.8779 2.5030

JOB |

Energies

Energy Value Units
SCF Done: -1361.50783027 Eh
Zero-point correction 0.383179 Eh
Thermal correction to Energy 0.403154 Eh
Thermal correction to Enthalpy 0.404098 Eh
Thermal correction to Gibbs Free Energy 0.334788 Eh
Sum of electronic and zero-point Energies -1361.124652 Eh
Sum of electronic and thermal Energies -1361.104676 Eh
Sum of electronic and thermal Enthalpies -1361.103732 Eh
Sum of electronic and thermal Free Energies -1361.173043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9093 2.1529 -2.5474 8.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2794 -117.2158 -125.6334 6.6821 -3.8779 2.5030

JOB |

Energies

Energy Value Units
SCF Done: -1361.50783027 Eh

Energy Value Units
HF -1361.5078303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9093 2.1529 -2.5474 8.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2794 -117.2158 -125.6334 6.6821 -3.8779 2.5030

JOB |

Energies

Energy Value Units
SCF Done: -1361.50783027 Eh

Energy Value Units
HF -1361.5078303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9093 2.1529 -2.5474 8.5838

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.2794 -117.2158 -125.6334 6.6821 -3.8779 2.5030

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.57167365 Eh

Energy Value Units
HF -1361.5716737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9251 2.2114 -2.4873 8.5956

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6629 -116.7455 -125.3065 7.0930 -3.6949 2.5236

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