GENERAL INFO

Title: bispyribac-Na_CONF33_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431536
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: -1556.17410848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 1.8309 1.5112 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3089 -165.8087 -158.8881 -11.3357 2.7735 -3.0131

JOB |

Energies

Energy Value Units
SCF Done: -1556.17410848 Eh
Zero-point correction 0.365893 Eh
Thermal correction to Energy 0.394410 Eh
Thermal correction to Enthalpy 0.395354 Eh
Thermal correction to Gibbs Free Energy 0.304396 Eh
Sum of electronic and zero-point Energies -1555.808215 Eh
Sum of electronic and thermal Energies -1555.779699 Eh
Sum of electronic and thermal Enthalpies -1555.778755 Eh
Sum of electronic and thermal Free Energies -1555.869713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 1.8309 1.5112 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3089 -165.8087 -158.8881 -11.3357 2.7735 -3.0131

JOB |

Energies

Energy Value Units
SCF Done: -1556.17410848 Eh

Energy Value Units
HF -1556.1741085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 1.8309 1.5112 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3089 -165.8087 -158.8881 -11.3357 2.7735 -3.0131

JOB |

Energies

Energy Value Units
SCF Done: -1556.17410848 Eh

Energy Value Units
HF -1556.1741085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9289 1.8309 1.5112 2.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.3089 -165.8087 -158.8881 -11.3357 2.7735 -3.0131

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.28898638 Eh

Energy Value Units
HF -1556.2889864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9453 1.8440 1.3530 2.4748

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4254 -164.8876 -158.5223 -10.4242 2.6961 -3.0424

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