GENERAL INFO

Title: diniconazole_E_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432485
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O
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: -1742.01368733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 1.4640 -5.2483 5.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1163 -141.7421 -142.9119 -3.7164 -4.8087 -1.4365

JOB |

Energies

Energy Value Units
SCF Done: -1742.01368733 Eh
Zero-point correction 0.299305 Eh
Thermal correction to Energy 0.319399 Eh
Thermal correction to Enthalpy 0.320344 Eh
Thermal correction to Gibbs Free Energy 0.249856 Eh
Sum of electronic and zero-point Energies -1741.714382 Eh
Sum of electronic and thermal Energies -1741.694288 Eh
Sum of electronic and thermal Enthalpies -1741.693344 Eh
Sum of electronic and thermal Free Energies -1741.763831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 1.4640 -5.2483 5.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1163 -141.7421 -142.9119 -3.7164 -4.8087 -1.4365

JOB |

Energies

Energy Value Units
SCF Done: -1742.01368733 Eh

Energy Value Units
HF -1742.0136873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 1.4640 -5.2483 5.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1163 -141.7421 -142.9119 -3.7164 -4.8087 -1.4365

JOB |

Energies

Energy Value Units
SCF Done: -1742.01368733 Eh

Energy Value Units
HF -1742.0136873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 1.4640 -5.2483 5.6226

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1163 -141.7421 -142.9119 -3.7164 -4.8087 -1.4365

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.07840266 Eh

Energy Value Units
HF -1742.0784027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3677 1.3978 -5.1194 5.4802

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9847 -141.3474 -142.3906 -3.7449 -4.7989 -1.3161

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