GENERAL INFO

Title: diniconazole_E_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466074
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C15H18Cl2N3O
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: 1 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

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Energies

Energy Value Units
SCF Done: -1742.45091345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8450 -0.4843 -0.4912 10.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8427 -129.8536 -120.1640 6.1906 -12.2522 4.0005

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Energies

Energy Value Units
SCF Done: -1742.45091345 Eh
Zero-point correction 0.311374 Eh
Thermal correction to Energy 0.332096 Eh
Thermal correction to Enthalpy 0.333040 Eh
Thermal correction to Gibbs Free Energy 0.260176 Eh
Sum of electronic and zero-point Energies -1742.139540 Eh
Sum of electronic and thermal Energies -1742.118817 Eh
Sum of electronic and thermal Enthalpies -1742.117873 Eh
Sum of electronic and thermal Free Energies -1742.190737 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8450 -0.4843 -0.4912 10.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8427 -129.8536 -120.1640 6.1906 -12.2522 4.0005

JOB |

Energies

Energy Value Units
SCF Done: -1742.45091345 Eh

Energy Value Units
HF -1742.4509134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8450 -0.4843 -0.4912 10.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8426 -129.8536 -120.1640 6.1906 -12.2522 4.0005

JOB |

Energies

Energy Value Units
SCF Done: -1742.45091345 Eh

Energy Value Units
HF -1742.4509134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8450 -0.4843 -0.4912 10.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8426 -129.8536 -120.1640 6.1906 -12.2522 4.0005

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.51745545 Eh

Energy Value Units
HF -1742.5174554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9044 -0.5914 -0.4704 10.9306

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1942 -129.2939 -119.8867 6.2499 -12.0620 4.0059

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