GENERAL INFO

Title: metconazole_cis_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465075
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: -1361.52031321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8416 -3.9036 -3.7237 23.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9309 -123.6986 -128.1689 29.7932 12.0253 -1.3500

JOB |

Energies

Energy Value Units
SCF Done: -1361.52031321 Eh
Zero-point correction 0.382710 Eh
Thermal correction to Energy 0.403135 Eh
Thermal correction to Enthalpy 0.404079 Eh
Thermal correction to Gibbs Free Energy 0.332860 Eh
Sum of electronic and zero-point Energies -1361.137603 Eh
Sum of electronic and thermal Energies -1361.117178 Eh
Sum of electronic and thermal Enthalpies -1361.116234 Eh
Sum of electronic and thermal Free Energies -1361.187453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8416 -3.9036 -3.7237 23.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9309 -123.6986 -128.1689 29.7932 12.0253 -1.3500

JOB |

Energies

Energy Value Units
SCF Done: -1361.52031321 Eh

Energy Value Units
HF -1361.5203132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8416 -3.9036 -3.7237 23.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9309 -123.6986 -128.1689 29.7932 12.0253 -1.3500

JOB |

Energies

Energy Value Units
SCF Done: -1361.52031321 Eh

Energy Value Units
HF -1361.5203132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8416 -3.9036 -3.7237 23.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9310 -123.6986 -128.1689 29.7932 12.0253 -1.3500

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.58417854 Eh

Energy Value Units
HF -1361.5841785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.8490 -3.9635 -3.7289 23.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9771 -123.4213 -127.8590 29.8159 11.9047 -1.1934

Report data Creative Commons License
This HTML file Creative Commons License