GENERAL INFO

Title: paraquat_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370092
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: -575.341243631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8662 -74.9658 -93.1823 -0.0002 -1.0184 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.341243631 Eh
Zero-point correction 0.234727 Eh
Thermal correction to Energy 0.247846 Eh
Thermal correction to Enthalpy 0.248790 Eh
Thermal correction to Gibbs Free Energy 0.194740 Eh
Sum of electronic and zero-point Energies -575.106517 Eh
Sum of electronic and thermal Energies -575.093398 Eh
Sum of electronic and thermal Enthalpies -575.092453 Eh
Sum of electronic and thermal Free Energies -575.146503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8662 -74.9657 -93.1823 -0.0002 -1.0184 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.341243631 Eh

Energy Value Units
HF -575.3412436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8662 -74.9658 -93.1823 -0.0002 -1.0184 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.341243631 Eh

Energy Value Units
HF -575.3412436 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 -0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8662 -74.9658 -93.1823 -0.0002 -1.0184 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -575.382492668 Eh

Energy Value Units
HF -575.3824927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 0.0000 -0.0000 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4695 -75.5153 -92.6223 -0.0002 -0.7897 0.0000

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