GENERAL INFO

Title: binapacryl_CONF19_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424395
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H18N2O6
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: -1143.47759462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3371 6.1984 1.2793 9.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6256 -145.2587 -139.6517 1.2696 3.9051 4.9003

JOB |

Energies

Energy Value Units
SCF Done: -1143.47759462 Eh
Zero-point correction 0.319092 Eh
Thermal correction to Energy 0.342545 Eh
Thermal correction to Enthalpy 0.343489 Eh
Thermal correction to Gibbs Free Energy 0.263208 Eh
Sum of electronic and zero-point Energies -1143.158502 Eh
Sum of electronic and thermal Energies -1143.135050 Eh
Sum of electronic and thermal Enthalpies -1143.134105 Eh
Sum of electronic and thermal Free Energies -1143.214387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3371 6.1984 1.2793 9.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6256 -145.2587 -139.6517 1.2696 3.9051 4.9003

JOB |

Energies

Energy Value Units
SCF Done: -1143.47759462 Eh

Energy Value Units
HF -1143.4775946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3371 6.1984 1.2793 9.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6256 -145.2587 -139.6517 1.2696 3.9051 4.9003

JOB |

Energies

Energy Value Units
SCF Done: -1143.47759462 Eh

Energy Value Units
HF -1143.4775946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3371 6.1984 1.2793 9.6897

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6256 -145.2587 -139.6517 1.2696 3.9051 4.9003

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1143.55510196 Eh

Energy Value Units
HF -1143.555102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2916 6.0904 1.3621 9.5977

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6986 -144.4110 -139.1595 1.3017 3.6581 4.7420

Report data Creative Commons License
This HTML file Creative Commons License