GENERAL INFO

Title: metconazole_trans_CONF14_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432113
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: -1361.06660305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5616 -1.9467 -4.1692 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3953 -155.2073 -133.1962 -3.6859 -11.2733 4.4669

JOB |

Energies

Energy Value Units
SCF Done: -1361.06660305 Eh
Zero-point correction 0.369079 Eh
Thermal correction to Energy 0.389389 Eh
Thermal correction to Enthalpy 0.390333 Eh
Thermal correction to Gibbs Free Energy 0.318598 Eh
Sum of electronic and zero-point Energies -1360.697524 Eh
Sum of electronic and thermal Energies -1360.677214 Eh
Sum of electronic and thermal Enthalpies -1360.676270 Eh
Sum of electronic and thermal Free Energies -1360.748005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5616 -1.9467 -4.1692 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3953 -155.2073 -133.1962 -3.6858 -11.2733 4.4669

JOB |

Energies

Energy Value Units
SCF Done: -1361.06660305 Eh

Energy Value Units
HF -1361.066603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5616 -1.9467 -4.1692 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3953 -155.2073 -133.1962 -3.6859 -11.2733 4.4669

JOB |

Energies

Energy Value Units
SCF Done: -1361.06660305 Eh

Energy Value Units
HF -1361.066603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5616 -1.9467 -4.1692 5.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3953 -155.2073 -133.1962 -3.6859 -11.2733 4.4669

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.12881401 Eh

Energy Value Units
HF -1361.128814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5968 -1.9236 -4.0689 5.7614

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3053 -154.6720 -132.9816 -3.7099 -11.0048 4.3518

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