GENERAL INFO

Title: pyriminobac-methyl_Z_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430969
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

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.2554 4.4119 5.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -129.6104 -148.4339 0.3652 9.0294 3.3433

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Energies

Energy Value Units
SCF Done: -1275.21081054 Eh
Zero-point correction 0.348897 Eh
Thermal correction to Energy 0.374855 Eh
Thermal correction to Enthalpy 0.375799 Eh
Thermal correction to Gibbs Free Energy 0.291237 Eh
Sum of electronic and zero-point Energies -1274.861914 Eh
Sum of electronic and thermal Energies -1274.835955 Eh
Sum of electronic and thermal Enthalpies -1274.835011 Eh
Sum of electronic and thermal Free Energies -1274.919573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.2554 4.4119 5.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -129.6104 -148.4339 0.3652 9.0294 3.3433

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081054 Eh

Energy Value Units
HF -1275.2108105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.2554 4.4119 5.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -129.6104 -148.4339 0.3652 9.0294 3.3433

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081054 Eh

Energy Value Units
HF -1275.2108105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6902 0.2554 4.4119 5.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5256 -129.6104 -148.4339 0.3652 9.0294 3.3433

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30230242 Eh

Energy Value Units
HF -1275.3023024 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6083 0.2379 4.4646 5.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4467 -129.7463 -147.9705 0.5997 8.8107 2.7522

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