GENERAL INFO

Title: bispyribac-Na_CONF12_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431538
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: -1556.17494571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 -0.5240 3.8087 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8402 -170.8151 -165.2973 -0.5865 5.7520 16.7792

JOB |

Energies

Energy Value Units
SCF Done: -1556.17494571 Eh
Zero-point correction 0.366063 Eh
Thermal correction to Energy 0.394449 Eh
Thermal correction to Enthalpy 0.395394 Eh
Thermal correction to Gibbs Free Energy 0.305581 Eh
Sum of electronic and zero-point Energies -1555.808883 Eh
Sum of electronic and thermal Energies -1555.780496 Eh
Sum of electronic and thermal Enthalpies -1555.779552 Eh
Sum of electronic and thermal Free Energies -1555.869365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 -0.5240 3.8087 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8402 -170.8151 -165.2973 -0.5865 5.7520 16.7792

JOB |

Energies

Energy Value Units
SCF Done: -1556.17494571 Eh

Energy Value Units
HF -1556.1749457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 -0.5240 3.8087 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8402 -170.8151 -165.2973 -0.5865 5.7520 16.7792

JOB |

Energies

Energy Value Units
SCF Done: -1556.17494571 Eh

Energy Value Units
HF -1556.1749457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4995 -0.5240 3.8087 4.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8402 -170.8151 -165.2973 -0.5865 5.7520 16.7792

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.28959267 Eh

Energy Value Units
HF -1556.2895927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5039 -0.7026 3.7835 4.5911

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.6471 -169.3742 -165.1557 -0.4583 5.6182 15.9808

Report data Creative Commons License
This HTML file Creative Commons License