GENERAL INFO

Title: pyrimethanil_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396289
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H13N3
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: -629.594611855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 0.0847 0.0061 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3428 -79.4619 -94.1962 5.0349 -0.0012 -0.0489

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Energies

Energy Value Units
SCF Done: -629.594611855 Eh
Zero-point correction 0.228268 Eh
Thermal correction to Energy 0.241049 Eh
Thermal correction to Enthalpy 0.241993 Eh
Thermal correction to Gibbs Free Energy 0.186251 Eh
Sum of electronic and zero-point Energies -629.366344 Eh
Sum of electronic and thermal Energies -629.353563 Eh
Sum of electronic and thermal Enthalpies -629.352619 Eh
Sum of electronic and thermal Free Energies -629.408361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 0.0847 0.0061 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3428 -79.4619 -94.1962 5.0349 -0.0012 -0.0489

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Energies

Energy Value Units
SCF Done: -629.594611855 Eh

Energy Value Units
HF -629.5946119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 0.0847 0.0061 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3428 -79.4619 -94.1962 5.0349 -0.0012 -0.0489

JOB |

Energies

Energy Value Units
SCF Done: -629.594611855 Eh

Energy Value Units
HF -629.5946119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7106 0.0847 0.0061 2.7120

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3428 -79.4619 -94.1962 5.0349 -0.0012 -0.0489

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -629.638541114 Eh

Energy Value Units
HF -629.6385411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7002 0.0543 0.0060 2.7008

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7952 -79.4886 -93.8111 4.9799 -0.0018 -0.0464

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