GENERAL INFO

Title: pyriminobac-methyl-Z_CONF44_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/248336
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: -1275.20949207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 -1.5224 -1.2116 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7487 -123.5497 -145.4375 -2.9325 4.8677 3.2437

JOB |

Energies

Energy Value Units
SCF Done: -1275.20949207 Eh
Zero-point correction 0.348666 Eh
Thermal correction to Energy 0.374780 Eh
Thermal correction to Enthalpy 0.375725 Eh
Thermal correction to Gibbs Free Energy 0.290102 Eh
Sum of electronic and zero-point Energies -1274.860826 Eh
Sum of electronic and thermal Energies -1274.834712 Eh
Sum of electronic and thermal Enthalpies -1274.833767 Eh
Sum of electronic and thermal Free Energies -1274.919390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 -1.5224 -1.2116 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7487 -123.5497 -145.4375 -2.9325 4.8677 3.2437

JOB |

Energies

Energy Value Units
SCF Done: -1275.20949207 Eh

Energy Value Units
HF -1275.2094921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 -1.5224 -1.2116 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7487 -123.5497 -145.4375 -2.9325 4.8677 3.2437

JOB |

Energies

Energy Value Units
SCF Done: -1275.20949207 Eh

Energy Value Units
HF -1275.2094921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7883 -1.5224 -1.2116 4.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7487 -123.5497 -145.4375 -2.9325 4.8677 3.2437

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1275.30078715 Eh

Energy Value Units
HF -1275.3007872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7300 -1.5075 -1.2356 4.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3020 -124.0620 -144.8209 -2.7459 4.0874 2.8206

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