GENERAL INFO

Title: iprodione_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/270719
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: -1813.97476752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1308 2.3118 1.5506 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3860 -144.3353 -139.7513 7.6461 4.3890 -6.1004

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Energies

Energy Value Units
SCF Done: -1813.97476752 Eh
Zero-point correction 0.252223 Eh
Thermal correction to Energy 0.272248 Eh
Thermal correction to Enthalpy 0.273192 Eh
Thermal correction to Gibbs Free Energy 0.201147 Eh
Sum of electronic and zero-point Energies -1813.722544 Eh
Sum of electronic and thermal Energies -1813.702519 Eh
Sum of electronic and thermal Enthalpies -1813.701575 Eh
Sum of electronic and thermal Free Energies -1813.773621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1308 2.3118 1.5506 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3860 -144.3353 -139.7513 7.6461 4.3890 -6.1004

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Energies

Energy Value Units
SCF Done: -1813.97476752 Eh

Energy Value Units
HF -1813.9747675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1308 2.3118 1.5506 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3860 -144.3353 -139.7513 7.6462 4.3890 -6.1004

JOB |

Energies

Energy Value Units
SCF Done: -1813.97476752 Eh

Energy Value Units
HF -1813.9747675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1308 2.3118 1.5506 3.5056

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3860 -144.3353 -139.7513 7.6462 4.3890 -6.1004

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1814.04626586 Eh

Energy Value Units
HF -1814.0462659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1083 2.3294 1.5651 3.5100

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.1649 -144.0626 -139.2199 7.6474 4.4474 -6.0340

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