GENERAL INFO

Title: metconazole_cis_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465074
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: -1361.52100266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4729 11.3815 -3.2281 17.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536

JOB |

Energies

Energy Value Units
SCF Done: -1361.52100266 Eh
Zero-point correction 0.383075 Eh
Thermal correction to Energy 0.403213 Eh
Thermal correction to Enthalpy 0.404157 Eh
Thermal correction to Gibbs Free Energy 0.334264 Eh
Sum of electronic and zero-point Energies -1361.137927 Eh
Sum of electronic and thermal Energies -1361.117790 Eh
Sum of electronic and thermal Enthalpies -1361.116845 Eh
Sum of electronic and thermal Free Energies -1361.186739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4729 11.3815 -3.2281 17.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536

JOB |

Energies

Energy Value Units
SCF Done: -1361.52100266 Eh

Energy Value Units
HF -1361.5210027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4729 11.3815 -3.2281 17.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536

JOB |

Energies

Energy Value Units
SCF Done: -1361.52100266 Eh

Energy Value Units
HF -1361.5210027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4729 11.3815 -3.2281 17.1911

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4095 -76.0687 -128.3007 17.5824 -1.3978 -5.6536

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.58483164 Eh

Energy Value Units
HF -1361.5848316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4852 11.4255 -3.2199 17.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2174 -75.9928 -128.0356 17.6923 -1.4286 -5.7217

Report data Creative Commons License
This HTML file Creative Commons License