GENERAL INFO

Title: diniconazole_Z_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/465051
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: -1742.45694204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5405 10.9843 1.0998 14.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1736 -83.5420 -133.4613 -6.1251 -1.8028 -1.6694

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Energies

Energy Value Units
SCF Done: -1742.45694204 Eh
Zero-point correction 0.312856 Eh
Thermal correction to Energy 0.333109 Eh
Thermal correction to Enthalpy 0.334054 Eh
Thermal correction to Gibbs Free Energy 0.262953 Eh
Sum of electronic and zero-point Energies -1742.144086 Eh
Sum of electronic and thermal Energies -1742.123833 Eh
Sum of electronic and thermal Enthalpies -1742.122888 Eh
Sum of electronic and thermal Free Energies -1742.193989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5405 10.9843 1.0998 14.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1736 -83.5420 -133.4613 -6.1251 -1.8028 -1.6694

JOB |

Energies

Energy Value Units
SCF Done: -1742.45694204 Eh

Energy Value Units
HF -1742.456942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5405 10.9843 1.0998 14.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1736 -83.5420 -133.4613 -6.1251 -1.8028 -1.6694

JOB |

Energies

Energy Value Units
SCF Done: -1742.45694204 Eh

Energy Value Units
HF -1742.456942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5405 10.9843 1.0998 14.5906

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1736 -83.5420 -133.4613 -6.1251 -1.8028 -1.6694

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.52361986 Eh

Energy Value Units
HF -1742.5236199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4739 11.0138 1.0351 14.5647

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1022 -83.3678 -133.0315 -6.4328 -1.7039 -1.9299

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