GENERAL INFO

Title: metconazole_trans_CONF13_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465081
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: -1361.51606732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9049 9.4588 -1.9996 19.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4824 -80.6961 -129.7233 -36.6036 8.9618 -12.0408

JOB |

Energies

Energy Value Units
SCF Done: -1361.51606732 Eh
Zero-point correction 0.382370 Eh
Thermal correction to Energy 0.402916 Eh
Thermal correction to Enthalpy 0.403860 Eh
Thermal correction to Gibbs Free Energy 0.332290 Eh
Sum of electronic and zero-point Energies -1361.133697 Eh
Sum of electronic and thermal Energies -1361.113151 Eh
Sum of electronic and thermal Enthalpies -1361.112207 Eh
Sum of electronic and thermal Free Energies -1361.183777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9049 9.4588 -1.9996 19.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4824 -80.6962 -129.7233 -36.6036 8.9617 -12.0408

JOB |

Energies

Energy Value Units
SCF Done: -1361.51606732 Eh

Energy Value Units
HF -1361.5160673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9049 9.4588 -1.9996 19.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4824 -80.6961 -129.7233 -36.6036 8.9618 -12.0408

JOB |

Energies

Energy Value Units
SCF Done: -1361.51606732 Eh

Energy Value Units
HF -1361.5160673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9049 9.4588 -1.9996 19.4742

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4824 -80.6961 -129.7233 -36.6036 8.9618 -12.0408

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.57973251 Eh

Energy Value Units
HF -1361.5797325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.9208 9.5027 -1.9779 19.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2570 -80.6951 -129.4036 -36.6209 9.0214 -11.7597

Report data Creative Commons License
This HTML file Creative Commons License