GENERAL INFO

Title: difenzoquat_CONF2_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379851
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H16N2
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: -767.090460338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0406 11.0110 -2.4021 11.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0737 -99.1283 -112.0166 -0.0976 -0.2057 5.3030

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Energies

Energy Value Units
SCF Done: -767.090460338 Eh
Zero-point correction 0.287931 Eh
Thermal correction to Energy 0.304127 Eh
Thermal correction to Enthalpy 0.305072 Eh
Thermal correction to Gibbs Free Energy 0.243225 Eh
Sum of electronic and zero-point Energies -766.802530 Eh
Sum of electronic and thermal Energies -766.786333 Eh
Sum of electronic and thermal Enthalpies -766.785389 Eh
Sum of electronic and thermal Free Energies -766.847235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0406 11.0110 -2.4021 11.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0737 -99.1283 -112.0166 -0.0976 -0.2057 5.3030

JOB |

Energies

Energy Value Units
SCF Done: -767.090460338 Eh

Energy Value Units
HF -767.0904603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0406 11.0110 -2.4021 11.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0737 -99.1283 -112.0166 -0.0976 -0.2057 5.3030

JOB |

Energies

Energy Value Units
SCF Done: -767.090460338 Eh

Energy Value Units
HF -767.0904603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0406 11.0110 -2.4021 11.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0737 -99.1283 -112.0166 -0.0976 -0.2057 5.3030

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -767.143405584 Eh

Energy Value Units
HF -767.1434056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0402 10.9633 -2.3811 11.2190

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4909 -99.3189 -111.7401 -0.0942 -0.2000 5.1462

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