GENERAL INFO

Title: pyriminobac-methyl_Z_CONF5_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430967
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: -1275.21081042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6904 0.2558 4.4112 5.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5267 -129.6084 -148.4337 0.3688 9.0290 3.3376

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Energies

Energy Value Units
SCF Done: -1275.21081042 Eh
Zero-point correction 0.348896 Eh
Thermal correction to Energy 0.374855 Eh
Thermal correction to Enthalpy 0.375799 Eh
Thermal correction to Gibbs Free Energy 0.291232 Eh
Sum of electronic and zero-point Energies -1274.861915 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 -1274.919579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6904 0.2558 4.4112 5.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5267 -129.6084 -148.4337 0.3688 9.0290 3.3376

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081042 Eh

Energy Value Units
HF -1275.2108104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6904 0.2558 4.4112 5.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5267 -129.6085 -148.4337 0.3688 9.0290 3.3376

JOB |

Energies

Energy Value Units
SCF Done: -1275.21081042 Eh

Energy Value Units
HF -1275.2108104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6904 0.2558 4.4112 5.1733

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5267 -129.6085 -148.4337 0.3688 9.0290 3.3376

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1275.30230254 Eh

Energy Value Units
HF -1275.3023025 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6085 0.2384 4.4639 5.1757

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4479 -129.7446 -147.9701 0.6032 8.8101 2.7468

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