GENERAL INFO

Title: diniconazole_E_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465043
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: -1742.45291070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4470 2.1879 -4.0282 12.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2208 -123.7912 -127.4364 5.6466 -13.1049 -2.2521

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Energies

Energy Value Units
SCF Done: -1742.45291070 Eh
Zero-point correction 0.311611 Eh
Thermal correction to Energy 0.332146 Eh
Thermal correction to Enthalpy 0.333091 Eh
Thermal correction to Gibbs Free Energy 0.261982 Eh
Sum of electronic and zero-point Energies -1742.141299 Eh
Sum of electronic and thermal Energies -1742.120764 Eh
Sum of electronic and thermal Enthalpies -1742.119820 Eh
Sum of electronic and thermal Free Energies -1742.190929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4470 2.1879 -4.0282 12.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2208 -123.7912 -127.4364 5.6466 -13.1049 -2.2521

JOB |

Energies

Energy Value Units
SCF Done: -1742.45291070 Eh

Energy Value Units
HF -1742.4529107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4470 2.1879 -4.0282 12.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2208 -123.7912 -127.4364 5.6466 -13.1049 -2.2521

JOB |

Energies

Energy Value Units
SCF Done: -1742.45291070 Eh

Energy Value Units
HF -1742.4529107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4470 2.1879 -4.0282 12.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2208 -123.7912 -127.4364 5.6466 -13.1049 -2.2521

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.51944615 Eh

Energy Value Units
HF -1742.5194462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4893 2.1047 -4.0751 12.3709

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6388 -123.3481 -126.9891 5.5104 -13.1261 -2.1602

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