GENERAL INFO

Title: bispyribac-Na_CONF6_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431534
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C19H18N4O8
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: -1556.17554219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8677 1.2629 2.3274 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0112 -173.0889 -158.0041 1.6968 3.8512 12.8557

JOB |

Energies

Energy Value Units
SCF Done: -1556.17554219 Eh
Zero-point correction 0.366426 Eh
Thermal correction to Energy 0.394619 Eh
Thermal correction to Enthalpy 0.395563 Eh
Thermal correction to Gibbs Free Energy 0.306956 Eh
Sum of electronic and zero-point Energies -1555.809116 Eh
Sum of electronic and thermal Energies -1555.780923 Eh
Sum of electronic and thermal Enthalpies -1555.779979 Eh
Sum of electronic and thermal Free Energies -1555.868586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8677 1.2629 2.3274 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0112 -173.0889 -158.0041 1.6968 3.8512 12.8557

JOB |

Energies

Energy Value Units
SCF Done: -1556.17554219 Eh

Energy Value Units
HF -1556.1755422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8677 1.2629 2.3274 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0112 -173.0889 -158.0041 1.6968 3.8512 12.8557

JOB |

Energies

Energy Value Units
SCF Done: -1556.17554219 Eh

Energy Value Units
HF -1556.1755422 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8677 1.2629 2.3274 2.7865

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0112 -173.0889 -158.0041 1.6968 3.8512 12.8557

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.29024024 Eh

Energy Value Units
HF -1556.2902402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9181 1.1093 2.2724 2.6902

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8833 -171.5905 -157.8190 1.5014 4.0143 11.9937

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