GENERAL INFO

Title: metconazole_cis_CONF22_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432132
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H22ClN3O
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: -1361.07925665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 -3.7002 3.1770 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5888 -152.4145 -132.1293 -3.8596 2.2268 -7.6410

JOB |

Energies

Energy Value Units
SCF Done: -1361.07925665 Eh
Zero-point correction 0.369391 Eh
Thermal correction to Energy 0.389340 Eh
Thermal correction to Enthalpy 0.390284 Eh
Thermal correction to Gibbs Free Energy 0.320213 Eh
Sum of electronic and zero-point Energies -1360.709866 Eh
Sum of electronic and thermal Energies -1360.689917 Eh
Sum of electronic and thermal Enthalpies -1360.688972 Eh
Sum of electronic and thermal Free Energies -1360.759044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 -3.7002 3.1770 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5888 -152.4145 -132.1293 -3.8596 2.2268 -7.6410

JOB |

Energies

Energy Value Units
SCF Done: -1361.07925665 Eh

Energy Value Units
HF -1361.0792566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 -3.7002 3.1770 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5888 -152.4145 -132.1293 -3.8596 2.2268 -7.6410

JOB |

Energies

Energy Value Units
SCF Done: -1361.07925665 Eh

Energy Value Units
HF -1361.0792566 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8559 -3.7002 3.1770 5.2182

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5888 -152.4145 -132.1293 -3.8596 2.2268 -7.6410

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.14147149 Eh

Energy Value Units
HF -1361.1414715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8158 -3.6986 3.0771 5.1425

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4028 -151.9005 -131.9414 -3.6493 2.2368 -7.3967

Report data Creative Commons License
This HTML file Creative Commons License