GENERAL INFO

Title: triforine_RR_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431753
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: -3520.56743749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7545 -0.1692 -0.0180 0.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3530 -190.4437 -166.3951 -2.7644 31.6503 0.0219

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Energies

Energy Value Units
SCF Done: -3520.56743749 Eh
Zero-point correction 0.256699 Eh
Thermal correction to Energy 0.280401 Eh
Thermal correction to Enthalpy 0.281345 Eh
Thermal correction to Gibbs Free Energy 0.200194 Eh
Sum of electronic and zero-point Energies -3520.310738 Eh
Sum of electronic and thermal Energies -3520.287037 Eh
Sum of electronic and thermal Enthalpies -3520.286092 Eh
Sum of electronic and thermal Free Energies -3520.367244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7545 -0.1692 -0.0180 0.7734

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3530 -190.4437 -166.3951 -2.7644 31.6503 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -3520.56743749 Eh

Energy Value Units
HF -3520.5674375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7545 -0.1692 -0.0180 0.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3530 -190.4437 -166.3951 -2.7644 31.6503 0.0219

JOB |

Energies

Energy Value Units
SCF Done: -3520.56743749 Eh

Energy Value Units
HF -3520.5674375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7545 -0.1692 -0.0180 0.7735

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3530 -190.4437 -166.3951 -2.7644 31.6503 0.0219

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -3520.64323802 Eh

Energy Value Units
HF -3520.643238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7181 -0.3548 -0.0172 0.8012

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.8042 -189.4673 -165.8474 -2.7347 31.5173 0.0198

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