GENERAL INFO

Title: metconazole_cis_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432128
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1361.07222018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8463 0.2657 3.4689 7.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7901 -143.5181 -138.6084 8.7611 8.4065 1.4359

JOB |

Energies

Energy Value Units
SCF Done: -1361.07222018 Eh
Zero-point correction 0.369567 Eh
Thermal correction to Energy 0.389395 Eh
Thermal correction to Enthalpy 0.390339 Eh
Thermal correction to Gibbs Free Energy 0.321410 Eh
Sum of electronic and zero-point Energies -1360.702653 Eh
Sum of electronic and thermal Energies -1360.682825 Eh
Sum of electronic and thermal Enthalpies -1360.681881 Eh
Sum of electronic and thermal Free Energies -1360.750811 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8463 0.2657 3.4689 7.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7901 -143.5181 -138.6084 8.7611 8.4065 1.4359

JOB |

Energies

Energy Value Units
SCF Done: -1361.07222018 Eh

Energy Value Units
HF -1361.0722202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8463 0.2657 3.4689 7.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7901 -143.5181 -138.6084 8.7611 8.4065 1.4359

JOB |

Energies

Energy Value Units
SCF Done: -1361.07222018 Eh

Energy Value Units
HF -1361.0722202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8463 0.2657 3.4689 7.6795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7901 -143.5181 -138.6084 8.7611 8.4065 1.4359

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.13444399 Eh

Energy Value Units
HF -1361.134444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7936 0.2214 3.3891 7.5952

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7645 -143.1139 -138.3400 8.6793 8.1572 1.4208

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