GENERAL INFO

Title: paraquat_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370091
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H14N2
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: -575.341243625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0000 -0.0026 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8737 -74.9647 -93.1827 0.0010 -1.0220 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.341243625 Eh
Zero-point correction 0.234730 Eh
Thermal correction to Energy 0.247848 Eh
Thermal correction to Enthalpy 0.248792 Eh
Thermal correction to Gibbs Free Energy 0.194747 Eh
Sum of electronic and zero-point Energies -575.106514 Eh
Sum of electronic and thermal Energies -575.093396 Eh
Sum of electronic and thermal Enthalpies -575.092452 Eh
Sum of electronic and thermal Free Energies -575.146496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0000 -0.0026 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8737 -74.9647 -93.1827 0.0010 -1.0220 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.341243625 Eh

Energy Value Units
HF -575.3412436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0000 -0.0026 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8737 -74.9647 -93.1827 0.0010 -1.0220 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -575.341243625 Eh

Energy Value Units
HF -575.3412436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 0.0000 -0.0026 0.0035

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8737 -74.9647 -93.1827 0.0010 -1.0220 -0.0002

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -575.382492827 Eh

Energy Value Units
HF -575.3824928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0000 -0.0026 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4767 -75.5143 -92.6228 0.0011 -0.7931 -0.0002

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