GENERAL INFO

Title: imibenconazole_trans_CONF31_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432215
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H13Cl3N4S
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: -2653.80031736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 6.7215 -5.8632 9.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4668 -170.1258 -173.5265 5.8671 -5.3275 -5.3146

JOB |

Energies

Energy Value Units
SCF Done: -2653.80031736 Eh
Zero-point correction 0.271693 Eh
Thermal correction to Energy 0.294122 Eh
Thermal correction to Enthalpy 0.295066 Eh
Thermal correction to Gibbs Free Energy 0.215922 Eh
Sum of electronic and zero-point Energies -2653.528625 Eh
Sum of electronic and thermal Energies -2653.506195 Eh
Sum of electronic and thermal Enthalpies -2653.505251 Eh
Sum of electronic and thermal Free Energies -2653.584395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 6.7215 -5.8632 9.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4668 -170.1258 -173.5265 5.8671 -5.3275 -5.3146

JOB |

Energies

Energy Value Units
SCF Done: -2653.80031736 Eh

Energy Value Units
HF -2653.8003174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 6.7215 -5.8632 9.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4668 -170.1258 -173.5265 5.8671 -5.3275 -5.3146

JOB |

Energies

Energy Value Units
SCF Done: -2653.80031736 Eh

Energy Value Units
HF -2653.8003174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4857 6.7215 -5.8632 9.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4668 -170.1258 -173.5265 5.8671 -5.3275 -5.3146

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -2653.88317934 Eh

Energy Value Units
HF -2653.8831793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3115 6.7362 -5.8462 9.0152

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0305 -169.7080 -173.0350 5.7036 -5.0235 -5.1188

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