GENERAL INFO

Title: metconazole_trans_CONF9_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432109
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: -1361.06601802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 0.2167 -4.0967 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3694 -142.8705 -133.5283 -4.5828 1.2516 1.9942

JOB |

Energies

Energy Value Units
SCF Done: -1361.06601802 Eh
Zero-point correction 0.369279 Eh
Thermal correction to Energy 0.389463 Eh
Thermal correction to Enthalpy 0.390407 Eh
Thermal correction to Gibbs Free Energy 0.319130 Eh
Sum of electronic and zero-point Energies -1360.696739 Eh
Sum of electronic and thermal Energies -1360.676555 Eh
Sum of electronic and thermal Enthalpies -1360.675611 Eh
Sum of electronic and thermal Free Energies -1360.746888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 0.2167 -4.0967 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3694 -142.8705 -133.5283 -4.5828 1.2516 1.9942

JOB |

Energies

Energy Value Units
SCF Done: -1361.06601801 Eh

Energy Value Units
HF -1361.066018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 0.2167 -4.0967 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3693 -142.8705 -133.5283 -4.5828 1.2516 1.9942

JOB |

Energies

Energy Value Units
SCF Done: -1361.06601801 Eh

Energy Value Units
HF -1361.066018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0199 0.2167 -4.0967 4.2273

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3693 -142.8705 -133.5283 -4.5828 1.2516 1.9942

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1361.12828666 Eh

Energy Value Units
HF -1361.1282867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0322 0.1767 -3.9946 4.1295

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1637 -142.5199 -133.2993 -4.4983 1.2459 1.9275

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