GENERAL INFO

Title: pyriminobac-methyl_E_CONF48_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430980
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: -1275.20949210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7880 -1.5227 -1.2116 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7498 -123.5473 -145.4396 2.9303 -4.8687 3.2430

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Energies

Energy Value Units
SCF Done: -1275.20949210 Eh
Zero-point correction 0.348666 Eh
Thermal correction to Energy 0.374781 Eh
Thermal correction to Enthalpy 0.375725 Eh
Thermal correction to Gibbs Free Energy 0.290099 Eh
Sum of electronic and zero-point Energies -1274.860827 Eh
Sum of electronic and thermal Energies -1274.834711 Eh
Sum of electronic and thermal Enthalpies -1274.833767 Eh
Sum of electronic and thermal Free Energies -1274.919394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7880 -1.5227 -1.2116 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7498 -123.5473 -145.4396 2.9303 -4.8687 3.2430

JOB |

Energies

Energy Value Units
SCF Done: -1275.20949210 Eh

Energy Value Units
HF -1275.2094921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7880 -1.5227 -1.2116 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7498 -123.5473 -145.4396 2.9303 -4.8687 3.2430

JOB |

Energies

Energy Value Units
SCF Done: -1275.20949210 Eh

Energy Value Units
HF -1275.2094921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7880 -1.5227 -1.2116 4.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7498 -123.5473 -145.4396 2.9303 -4.8687 3.2430

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30078751 Eh

Energy Value Units
HF -1275.3007875 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7296 -1.5077 -1.2356 4.2083

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3031 -124.0597 -144.8229 2.7438 -4.0884 2.8200

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