GENERAL INFO

Title: iprodione_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270720
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H13Cl2N3O3
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: -1813.97777271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 2.3730 1.3271 3.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0369 -146.9319 -138.6457 7.8493 3.7275 -6.1777

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Energies

Energy Value Units
SCF Done: -1813.97777271 Eh
Zero-point correction 0.252168 Eh
Thermal correction to Energy 0.272219 Eh
Thermal correction to Enthalpy 0.273163 Eh
Thermal correction to Gibbs Free Energy 0.200752 Eh
Sum of electronic and zero-point Energies -1813.725605 Eh
Sum of electronic and thermal Energies -1813.705553 Eh
Sum of electronic and thermal Enthalpies -1813.704609 Eh
Sum of electronic and thermal Free Energies -1813.777021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 2.3730 1.3271 3.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0369 -146.9319 -138.6457 7.8493 3.7275 -6.1777

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Energies

Energy Value Units
SCF Done: -1813.97777271 Eh

Energy Value Units
HF -1813.9777727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 2.3730 1.3271 3.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0369 -146.9319 -138.6457 7.8493 3.7275 -6.1777

JOB |

Energies

Energy Value Units
SCF Done: -1813.97777271 Eh

Energy Value Units
HF -1813.9777727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2145 2.3730 1.3271 3.5065

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0369 -146.9319 -138.6457 7.8493 3.7275 -6.1777

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1814.04939220 Eh

Energy Value Units
HF -1814.0493922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2031 2.3784 1.3508 3.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7028 -146.6632 -138.1179 7.7780 3.8427 -6.1233

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