GENERAL INFO

Title: triforine_RR_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431751
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: -3520.56743739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 -0.1698 0.0179 0.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3387 -190.4475 -166.3944 2.7630 31.6464 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -3520.56743739 Eh
Zero-point correction 0.256697 Eh
Thermal correction to Energy 0.280400 Eh
Thermal correction to Enthalpy 0.281344 Eh
Thermal correction to Gibbs Free Energy 0.200179 Eh
Sum of electronic and zero-point Energies -3520.310740 Eh
Sum of electronic and thermal Energies -3520.287037 Eh
Sum of electronic and thermal Enthalpies -3520.286093 Eh
Sum of electronic and thermal Free Energies -3520.367258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 -0.1698 0.0179 0.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3388 -190.4475 -166.3944 2.7630 31.6464 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -3520.56743739 Eh

Energy Value Units
HF -3520.5674374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 -0.1698 0.0179 0.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3387 -190.4475 -166.3944 2.7630 31.6464 -0.0230

JOB |

Energies

Energy Value Units
SCF Done: -3520.56743739 Eh

Energy Value Units
HF -3520.5674374 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7542 -0.1698 0.0179 0.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3387 -190.4475 -166.3944 2.7630 31.6464 -0.0230

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.64323798 Eh

Energy Value Units
HF -3520.643238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7179 -0.3553 0.0171 0.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.7898 -189.4710 -165.8467 2.7335 31.5135 -0.0209

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