GENERAL INFO

Title: triforine_RS_CONF20_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431743
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: -3520.56946511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0037 0.0001 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0586 -195.5485 -160.9335 -3.4313 -28.9069 -23.3293

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946511 Eh
Zero-point correction 0.256626 Eh
Thermal correction to Energy 0.280366 Eh
Thermal correction to Enthalpy 0.281311 Eh
Thermal correction to Gibbs Free Energy 0.199039 Eh
Sum of electronic and zero-point Energies -3520.312840 Eh
Sum of electronic and thermal Energies -3520.289099 Eh
Sum of electronic and thermal Enthalpies -3520.288155 Eh
Sum of electronic and thermal Free Energies -3520.370426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0037 0.0001 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0586 -195.5485 -160.9335 -3.4313 -28.9069 -23.3293

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946511 Eh

Energy Value Units
HF -3520.5694651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0037 0.0001 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0586 -195.5485 -160.9335 -3.4313 -28.9069 -23.3293

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946511 Eh

Energy Value Units
HF -3520.5694651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0037 0.0001 0.0038

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0586 -195.5485 -160.9335 -3.4313 -28.9069 -23.3293

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.64517866 Eh

Energy Value Units
HF -3520.6451787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0037 -0.0000 0.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4745 -194.5772 -160.5205 -4.1757 -28.7326 -22.9263

Report data Creative Commons License
This HTML file Creative Commons License