GENERAL INFO

Title: triforine_RS_CONF21_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431742
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: -3520.56946503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0005 0.0001 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0553 -195.5483 -160.9346 3.4311 28.9084 -23.3309

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Energies

Energy Value Units
SCF Done: -3520.56946503 Eh
Zero-point correction 0.256625 Eh
Thermal correction to Energy 0.280366 Eh
Thermal correction to Enthalpy 0.281310 Eh
Thermal correction to Gibbs Free Energy 0.199040 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 -3520.370425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0005 0.0001 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0553 -195.5483 -160.9346 3.4311 28.9084 -23.3309

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946503 Eh

Energy Value Units
HF -3520.569465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0005 0.0001 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0553 -195.5483 -160.9346 3.4311 28.9084 -23.3309

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946503 Eh

Energy Value Units
HF -3520.569465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0005 0.0001 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.0553 -195.5483 -160.9346 3.4311 28.9084 -23.3309

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.64517879 Eh

Energy Value Units
HF -3520.6451788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -0.0005 0.0001 0.0029

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.4715 -194.5770 -160.5215 4.1756 28.7339 -22.9278

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