GENERAL INFO

Title: diniconazole_E_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432488
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: -1742.02087936 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2133 1.2059 -4.6594 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6344 -141.7316 -142.5150 -3.5887 -4.8901 -1.9059

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Energies

Energy Value Units
SCF Done: -1742.02087936 Eh
Zero-point correction 0.299212 Eh
Thermal correction to Energy 0.319325 Eh
Thermal correction to Enthalpy 0.320269 Eh
Thermal correction to Gibbs Free Energy 0.249687 Eh
Sum of electronic and zero-point Energies -1741.721667 Eh
Sum of electronic and thermal Energies -1741.701555 Eh
Sum of electronic and thermal Enthalpies -1741.700611 Eh
Sum of electronic and thermal Free Energies -1741.771192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2133 1.2059 -4.6594 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6344 -141.7316 -142.5150 -3.5887 -4.8901 -1.9059

JOB |

Energies

Energy Value Units
SCF Done: -1742.02087936 Eh

Energy Value Units
HF -1742.0208794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2133 1.2059 -4.6594 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6344 -141.7316 -142.5150 -3.5887 -4.8901 -1.9059

JOB |

Energies

Energy Value Units
SCF Done: -1742.02087936 Eh

Energy Value Units
HF -1742.0208794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2133 1.2059 -4.6594 4.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6344 -141.7316 -142.5150 -3.5887 -4.8901 -1.9059

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.08593333 Eh

Energy Value Units
HF -1742.0859333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1913 1.1449 -4.5267 4.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4657 -141.3277 -141.9763 -3.6058 -4.8732 -1.7701

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