GENERAL INFO

Title: paraquat_CONF1_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/370090
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -575.334579017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3574 -74.2836 -93.3953 -0.0001 -1.6858 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.334579017 Eh
Zero-point correction 0.235100 Eh
Thermal correction to Energy 0.248110 Eh
Thermal correction to Enthalpy 0.249054 Eh
Thermal correction to Gibbs Free Energy 0.195446 Eh
Sum of electronic and zero-point Energies -575.099479 Eh
Sum of electronic and thermal Energies -575.086469 Eh
Sum of electronic and thermal Enthalpies -575.085525 Eh
Sum of electronic and thermal Free Energies -575.139134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3574 -74.2836 -93.3953 -0.0001 -1.6858 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.334579017 Eh

Energy Value Units
HF -575.334579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3574 -74.2836 -93.3953 -0.0001 -1.6858 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -575.334579017 Eh

Energy Value Units
HF -575.334579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.3574 -74.2836 -93.3953 -0.0001 -1.6858 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -575.375557094 Eh

Energy Value Units
HF -575.3755571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0006 -0.0001 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.8929 -74.8157 -92.8546 -0.0001 -1.4077 0.0000

Report data Creative Commons License
This HTML file Creative Commons License