GENERAL INFO

Title: diniconazole_Z_CONF37_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/432479
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

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Energies

Energy Value Units
SCF Done: -1742.02219441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 -2.4682 3.8644 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114

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Energies

Energy Value Units
SCF Done: -1742.02219441 Eh
Zero-point correction 0.299268 Eh
Thermal correction to Energy 0.319530 Eh
Thermal correction to Enthalpy 0.320474 Eh
Thermal correction to Gibbs Free Energy 0.249352 Eh
Sum of electronic and zero-point Energies -1741.722926 Eh
Sum of electronic and thermal Energies -1741.702665 Eh
Sum of electronic and thermal Enthalpies -1741.701720 Eh
Sum of electronic and thermal Free Energies -1741.772843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 -2.4682 3.8644 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114

JOB |

Energies

Energy Value Units
SCF Done: -1742.02219441 Eh

Energy Value Units
HF -1742.0221944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 -2.4682 3.8644 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114

JOB |

Energies

Energy Value Units
SCF Done: -1742.02219441 Eh

Energy Value Units
HF -1742.0221944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1116 -2.4682 3.8644 4.7182

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1742.08708564 Eh

Energy Value Units
HF -1742.0870856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1818 -2.3772 3.8349 4.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4676 -149.1505 -131.8123 -8.5651 2.9766 1.8907

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