GENERAL INFO

Title: triforine_RS_CONF4_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431741
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: -3520.56946549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0000 -0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9488 -195.5775 -160.9325 -3.4082 -28.8825 -23.3335

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946549 Eh
Zero-point correction 0.256627 Eh
Thermal correction to Energy 0.280368 Eh
Thermal correction to Enthalpy 0.281312 Eh
Thermal correction to Gibbs Free Energy 0.199021 Eh
Sum of electronic and zero-point Energies -3520.312839 Eh
Sum of electronic and thermal Energies -3520.289097 Eh
Sum of electronic and thermal Enthalpies -3520.288153 Eh
Sum of electronic and thermal Free Energies -3520.370445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0000 -0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9488 -195.5775 -160.9325 -3.4082 -28.8825 -23.3335

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946549 Eh

Energy Value Units
HF -3520.5694655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0000 -0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9488 -195.5775 -160.9325 -3.4082 -28.8825 -23.3335

JOB |

Energies

Energy Value Units
SCF Done: -3520.56946549 Eh

Energy Value Units
HF -3520.5694655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0000 -0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.9488 -195.5775 -160.9325 -3.4082 -28.8825 -23.3335

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -3520.64518014 Eh

Energy Value Units
HF -3520.6451801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 -0.0000 -0.0011 0.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3654 -194.6056 -160.5196 -4.1531 -28.7089 -22.9305

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