GENERAL INFO

Title: pyriminobac-methyl_E_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430981
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: -1275.21005493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 2.1482 2.7016 3.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9277 -126.5234 -151.2910 -14.2619 -8.9264 -6.9707

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Energies

Energy Value Units
SCF Done: -1275.21005493 Eh
Zero-point correction 0.348638 Eh
Thermal correction to Energy 0.374779 Eh
Thermal correction to Enthalpy 0.375723 Eh
Thermal correction to Gibbs Free Energy 0.289595 Eh
Sum of electronic and zero-point Energies -1274.861417 Eh
Sum of electronic and thermal Energies -1274.835276 Eh
Sum of electronic and thermal Enthalpies -1274.834332 Eh
Sum of electronic and thermal Free Energies -1274.920460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 2.1482 2.7016 3.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9277 -126.5234 -151.2910 -14.2619 -8.9264 -6.9707

JOB |

Energies

Energy Value Units
SCF Done: -1275.21005493 Eh

Energy Value Units
HF -1275.2100549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 2.1482 2.7016 3.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9277 -126.5234 -151.2910 -14.2619 -8.9264 -6.9707

JOB |

Energies

Energy Value Units
SCF Done: -1275.21005493 Eh

Energy Value Units
HF -1275.2100549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3521 2.1482 2.7016 3.4695

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9277 -126.5234 -151.2910 -14.2619 -8.9264 -6.9707

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30137715 Eh

Energy Value Units
HF -1275.3013772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2602 2.1567 2.7236 3.4838

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5253 -127.1396 -150.5731 -14.0185 -8.2904 -6.8981

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