GENERAL INFO

Title: diniconazole_Z_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432476
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H17Cl2N3O
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - 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: -1742.01669967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 -1.8467 -0.6850 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1109 -138.3120 -150.5680 -2.3410 -9.7985 5.3087

JOB |

Energies

Energy Value Units
SCF Done: -1742.01669967 Eh
Zero-point correction 0.299356 Eh
Thermal correction to Energy 0.319548 Eh
Thermal correction to Enthalpy 0.320492 Eh
Thermal correction to Gibbs Free Energy 0.249281 Eh
Sum of electronic and zero-point Energies -1741.717344 Eh
Sum of electronic and thermal Energies -1741.697152 Eh
Sum of electronic and thermal Enthalpies -1741.696208 Eh
Sum of electronic and thermal Free Energies -1741.767419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 -1.8467 -0.6850 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1109 -138.3120 -150.5680 -2.3410 -9.7985 5.3087

JOB |

Energies

Energy Value Units
SCF Done: -1742.01669967 Eh

Energy Value Units
HF -1742.0166997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 -1.8467 -0.6850 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1109 -138.3120 -150.5680 -2.3410 -9.7985 5.3087

JOB |

Energies

Energy Value Units
SCF Done: -1742.01669967 Eh

Energy Value Units
HF -1742.0166997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3640 -1.8467 -0.6850 2.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1109 -138.3120 -150.5680 -2.3410 -9.7985 5.3087

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1742.08136307 Eh

Energy Value Units
HF -1742.0813631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3212 -1.8107 -0.5880 1.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8039 -138.1749 -149.7717 -2.2219 -9.4939 5.1366

Report data Creative Commons License
This HTML file Creative Commons License