GENERAL INFO

Title: diquat_CONF1_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/293364
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C12H12N2
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: -574.130277615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 4.2695 -0.0000 4.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5087 -67.6893 -90.3153 0.0000 0.1084 0.0000

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Energies

Energy Value Units
SCF Done: -574.130277615 Eh
Zero-point correction 0.214706 Eh
Thermal correction to Energy 0.225473 Eh
Thermal correction to Enthalpy 0.226417 Eh
Thermal correction to Gibbs Free Energy 0.178113 Eh
Sum of electronic and zero-point Energies -573.915572 Eh
Sum of electronic and thermal Energies -573.904805 Eh
Sum of electronic and thermal Enthalpies -573.903861 Eh
Sum of electronic and thermal Free Energies -573.952165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 4.2695 -0.0000 4.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5087 -67.6893 -90.3153 0.0000 0.1084 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -574.130277615 Eh

Energy Value Units
HF -574.1302776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 4.2695 -0.0000 4.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5087 -67.6893 -90.3153 0.0000 0.1084 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -574.130277615 Eh

Energy Value Units
HF -574.1302776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 4.2695 -0.0000 4.2695

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5087 -67.6893 -90.3153 0.0000 0.1084 0.0000

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -574.170941056 Eh

Energy Value Units
HF -574.1709411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0000 4.2475 -0.0000 4.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0585 -68.1101 -89.8172 0.0000 0.0561 0.0000

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