GENERAL INFO

Title: pyriminobac-methyl_Z_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430965
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: -1275.21081039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6909 0.2571 4.4119 5.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5249 -129.6003 -148.4435 -0.3604 -9.0331 3.3358

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Energies

Energy Value Units
SCF Done: -1275.21081039 Eh
Zero-point correction 0.348894 Eh
Thermal correction to Energy 0.374854 Eh
Thermal correction to Enthalpy 0.375798 Eh
Thermal correction to Gibbs Free Energy 0.291229 Eh
Sum of electronic and zero-point Energies -1274.861916 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 -1274.919581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6909 0.2571 4.4119 5.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5249 -129.6003 -148.4434 -0.3604 -9.0331 3.3358

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081039 Eh

Energy Value Units
HF -1275.2108104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6909 0.2571 4.4119 5.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5249 -129.6003 -148.4435 -0.3604 -9.0331 3.3358

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081039 Eh

Energy Value Units
HF -1275.2108104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6909 0.2571 4.4119 5.1742

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5249 -129.6003 -148.4435 -0.3604 -9.0331 3.3358

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30230161 Eh

Energy Value Units
HF -1275.3023016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6089 0.2398 4.4646 5.1765

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4457 -129.7371 -147.9791 -0.5953 -8.8140 2.7451

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