GENERAL INFO

Title: pyriminobac-methyl_E_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430984
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H19N3O6
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: -1275.21081047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6910 0.2566 4.4120 5.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5270 -129.5985 -148.4452 -0.3569 -9.0358 3.3388

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Energies

Energy Value Units
SCF Done: -1275.21081047 Eh
Zero-point correction 0.348893 Eh
Thermal correction to Energy 0.374854 Eh
Thermal correction to Enthalpy 0.375798 Eh
Thermal correction to Gibbs Free Energy 0.291224 Eh
Sum of electronic and zero-point Energies -1274.861918 Eh
Sum of electronic and thermal Energies -1274.835957 Eh
Sum of electronic and thermal Enthalpies -1274.835012 Eh
Sum of electronic and thermal Free Energies -1274.919587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6910 0.2566 4.4119 5.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5270 -129.5985 -148.4452 -0.3569 -9.0358 3.3388

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081047 Eh

Energy Value Units
HF -1275.2108105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6911 0.2566 4.4120 5.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5270 -129.5985 -148.4452 -0.3569 -9.0358 3.3388

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081047 Eh

Energy Value Units
HF -1275.2108105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6911 0.2566 4.4120 5.1743

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5270 -129.5985 -148.4452 -0.3569 -9.0358 3.3388

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30230197 Eh

Energy Value Units
HF -1275.302302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6090 0.2393 4.4647 5.1766

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4477 -129.7354 -147.9809 -0.5920 -8.8167 2.7479

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