GENERAL INFO

Title: bispyribac-Na_CONF42_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431535
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: -1556.17410910 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 -1.8278 1.5040 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3452 -165.8133 -158.8735 -11.3310 -2.7532 3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1556.17410910 Eh
Zero-point correction 0.365897 Eh
Thermal correction to Energy 0.394412 Eh
Thermal correction to Enthalpy 0.395356 Eh
Thermal correction to Gibbs Free Energy 0.304421 Eh
Sum of electronic and zero-point Energies -1555.808212 Eh
Sum of electronic and thermal Energies -1555.779697 Eh
Sum of electronic and thermal Enthalpies -1555.778753 Eh
Sum of electronic and thermal Free Energies -1555.869688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 -1.8278 1.5040 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3452 -165.8133 -158.8735 -11.3310 -2.7532 3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1556.17410910 Eh

Energy Value Units
HF -1556.1741091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 -1.8278 1.5040 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3452 -165.8133 -158.8735 -11.3310 -2.7532 3.0060

JOB |

Energies

Energy Value Units
SCF Done: -1556.17410910 Eh

Energy Value Units
HF -1556.1741091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 -1.8278 1.5040 2.5443

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3452 -165.8133 -158.8735 -11.3310 -2.7532 3.0060

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.28898845 Eh

Energy Value Units
HF -1556.2889884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9490 -1.8409 1.3459 2.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4620 -164.8925 -158.5069 -10.4196 -2.6763 3.0354

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