GENERAL INFO

Title: diniconazole_Z_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432477
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1742.02211433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 -1.4676 0.4811 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5888 -146.2598 -144.8562 3.0019 -0.2781 7.2611

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Energies

Energy Value Units
SCF Done: -1742.02211433 Eh
Zero-point correction 0.298635 Eh
Thermal correction to Energy 0.319136 Eh
Thermal correction to Enthalpy 0.320080 Eh
Thermal correction to Gibbs Free Energy 0.248107 Eh
Sum of electronic and zero-point Energies -1741.723479 Eh
Sum of electronic and thermal Energies -1741.702979 Eh
Sum of electronic and thermal Enthalpies -1741.702035 Eh
Sum of electronic and thermal Free Energies -1741.774007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 -1.4676 0.4811 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5888 -146.2598 -144.8562 3.0019 -0.2781 7.2611

JOB |

Energies

Energy Value Units
SCF Done: -1742.02211433 Eh

Energy Value Units
HF -1742.0221143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 -1.4676 0.4811 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5888 -146.2598 -144.8562 3.0019 -0.2781 7.2611

JOB |

Energies

Energy Value Units
SCF Done: -1742.02211433 Eh

Energy Value Units
HF -1742.0221143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5508 -1.4676 0.4811 3.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5888 -146.2598 -144.8562 3.0019 -0.2781 7.2611

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.08720448 Eh

Energy Value Units
HF -1742.0872045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4904 -1.4729 0.5359 3.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8818 -145.9177 -144.2234 2.9139 -0.2404 6.9338

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