GENERAL INFO

Title: diniconazole_Z_CONF7_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432473
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: -1742.01525343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 -3.3923 -0.9582 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5545 -140.8792 -150.3835 5.6535 9.2927 5.1124

JOB |

Energies

Energy Value Units
SCF Done: -1742.01525343 Eh
Zero-point correction 0.298876 Eh
Thermal correction to Energy 0.319361 Eh
Thermal correction to Enthalpy 0.320305 Eh
Thermal correction to Gibbs Free Energy 0.248122 Eh
Sum of electronic and zero-point Energies -1741.716378 Eh
Sum of electronic and thermal Energies -1741.695893 Eh
Sum of electronic and thermal Enthalpies -1741.694949 Eh
Sum of electronic and thermal Free Energies -1741.767131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 -3.3923 -0.9582 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5545 -140.8792 -150.3835 5.6535 9.2927 5.1124

JOB |

Energies

Energy Value Units
SCF Done: -1742.01525343 Eh

Energy Value Units
HF -1742.0152534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 -3.3923 -0.9582 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5545 -140.8792 -150.3835 5.6535 9.2927 5.1124

JOB |

Energies

Energy Value Units
SCF Done: -1742.01525343 Eh

Energy Value Units
HF -1742.0152534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3613 -3.3923 -0.9582 3.7787

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5545 -140.8792 -150.3835 5.6535 9.2927 5.1124

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.08006122 Eh

Energy Value Units
HF -1742.0800612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3971 -3.3331 -0.8518 3.7131

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4263 -140.7127 -149.5461 5.4503 8.9787 4.9341

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