GENERAL INFO

Title: triforine_RS_CONF14_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431744
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C10H14Cl6N4O2
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: -3520.56711396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 -1.0514 7.4569 7.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9397 -196.1364 -159.9983 -2.6783 -0.3565 22.2898

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Energies

Energy Value Units
SCF Done: -3520.56711396 Eh
Zero-point correction 0.256534 Eh
Thermal correction to Energy 0.280328 Eh
Thermal correction to Enthalpy 0.281272 Eh
Thermal correction to Gibbs Free Energy 0.199192 Eh
Sum of electronic and zero-point Energies -3520.310580 Eh
Sum of electronic and thermal Energies -3520.286786 Eh
Sum of electronic and thermal Enthalpies -3520.285842 Eh
Sum of electronic and thermal Free Energies -3520.367922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 -1.0514 7.4569 7.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9397 -196.1364 -159.9983 -2.6783 -0.3565 22.2898

JOB |

Energies

Energy Value Units
SCF Done: -3520.56711396 Eh

Energy Value Units
HF -3520.567114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 -1.0514 7.4569 7.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9397 -196.1364 -159.9983 -2.6783 -0.3565 22.2898

JOB |

Energies

Energy Value Units
SCF Done: -3520.56711396 Eh

Energy Value Units
HF -3520.567114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2920 -1.0514 7.4569 7.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.9397 -196.1364 -159.9983 -2.6783 -0.3565 22.2898

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.64291416 Eh

Energy Value Units
HF -3520.6429142 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2596 -1.2343 7.4052 7.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3915 -195.0481 -159.5531 -2.6583 -0.3663 21.8827

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