GENERAL INFO

Title: diniconazole_E_CONF3_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/466075
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: -1742.45176789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1097 -2.3827 -0.9048 10.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -132.0512 -121.8688 9.3394 -9.3936 -2.7868

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Energies

Energy Value Units
SCF Done: -1742.45176789 Eh
Zero-point correction 0.312508 Eh
Thermal correction to Energy 0.332662 Eh
Thermal correction to Enthalpy 0.333607 Eh
Thermal correction to Gibbs Free Energy 0.263778 Eh
Sum of electronic and zero-point Energies -1742.139260 Eh
Sum of electronic and thermal Energies -1742.119105 Eh
Sum of electronic and thermal Enthalpies -1742.118161 Eh
Sum of electronic and thermal Free Energies -1742.187989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1097 -2.3827 -0.9048 10.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -132.0512 -121.8688 9.3394 -9.3936 -2.7868

JOB |

Energies

Energy Value Units
SCF Done: -1742.45176789 Eh

Energy Value Units
HF -1742.4517679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1097 -2.3827 -0.9048 10.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -132.0512 -121.8688 9.3394 -9.3936 -2.7868

JOB |

Energies

Energy Value Units
SCF Done: -1742.45176789 Eh

Energy Value Units
HF -1742.4517679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1097 -2.3827 -0.9048 10.4261

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0949 -132.0512 -121.8688 9.3394 -9.3936 -2.7868

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.51832285 Eh

Energy Value Units
HF -1742.5183229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1735 -2.4174 -0.8708 10.4929

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3727 -131.4502 -121.5096 9.1995 -9.2923 -2.5839

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