GENERAL INFO

Title: metconazole_cis_CONF21_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432126
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: -1361.07135744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9218 -3.9273 3.7613 5.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3808 -152.8671 -131.7652 -4.1153 2.5808 -7.7665

JOB |

Energies

Energy Value Units
SCF Done: -1361.07135744 Eh
Zero-point correction 0.369523 Eh
Thermal correction to Energy 0.389448 Eh
Thermal correction to Enthalpy 0.390392 Eh
Thermal correction to Gibbs Free Energy 0.320484 Eh
Sum of electronic and zero-point Energies -1360.701834 Eh
Sum of electronic and thermal Energies -1360.681909 Eh
Sum of electronic and thermal Enthalpies -1360.680965 Eh
Sum of electronic and thermal Free Energies -1360.750874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9218 -3.9273 3.7613 5.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3808 -152.8671 -131.7652 -4.1153 2.5808 -7.7665

JOB |

Energies

Energy Value Units
SCF Done: -1361.07135744 Eh

Energy Value Units
HF -1361.0713574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9218 -3.9273 3.7613 5.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3808 -152.8671 -131.7652 -4.1153 2.5808 -7.7665

JOB |

Energies

Energy Value Units
SCF Done: -1361.07135744 Eh

Energy Value Units
HF -1361.0713574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9218 -3.9273 3.7613 5.7675

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3808 -152.8671 -131.7652 -4.1153 2.5808 -7.7665

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.13329775 Eh

Energy Value Units
HF -1361.1332977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8808 -3.9309 3.6615 5.6917

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2474 -152.3793 -131.5729 -3.8993 2.5796 -7.5259

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