GENERAL INFO

Title: bispyribac-Na_CONF22_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431542
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

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 0.9867 1.2229 1.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9485 -175.6717 -164.2108 0.8671 1.4358 10.4561

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132768 Eh
Zero-point correction 0.367169 Eh
Thermal correction to Energy 0.395510 Eh
Thermal correction to Enthalpy 0.396454 Eh
Thermal correction to Gibbs Free Energy 0.307002 Eh
Sum of electronic and zero-point Energies -1555.784158 Eh
Sum of electronic and thermal Energies -1555.755818 Eh
Sum of electronic and thermal Enthalpies -1555.754873 Eh
Sum of electronic and thermal Free Energies -1555.844325 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 0.9867 1.2229 1.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9485 -175.6717 -164.2108 0.8671 1.4358 10.4561

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132768 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 0.9867 1.2229 1.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9485 -175.6718 -164.2108 0.8671 1.4358 10.4561

JOB |

Energies

Energy Value Units
SCF Done: -1556.15132768 Eh

Energy Value Units
HF -1556.1513277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5652 0.9867 1.2229 1.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9485 -175.6718 -164.2108 0.8671 1.4358 10.4561

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1556.26905896 Eh

Energy Value Units
HF -1556.269059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5924 0.8469 1.1879 1.5746

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1683 -174.3444 -164.0594 0.7631 1.6452 9.6441

Report data Creative Commons License
This HTML file Creative Commons License