GENERAL INFO

Title: desmedipham_CONF17_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/403179
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C16H16N2O4
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: -1030.13584624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8619 1.1383 -1.6756 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9079 -116.1745 -126.4119 -3.4044 -13.4898 0.1853

JOB |

Energies

Energy Value Units
SCF Done: -1030.13584624 Eh
Zero-point correction 0.299215 Eh
Thermal correction to Energy 0.319391 Eh
Thermal correction to Enthalpy 0.320335 Eh
Thermal correction to Gibbs Free Energy 0.245003 Eh
Sum of electronic and zero-point Energies -1029.836631 Eh
Sum of electronic and thermal Energies -1029.816455 Eh
Sum of electronic and thermal Enthalpies -1029.815511 Eh
Sum of electronic and thermal Free Energies -1029.890843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8619 1.1383 -1.6756 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9079 -116.1745 -126.4119 -3.4044 -13.4898 0.1854

JOB |

Energies

Energy Value Units
SCF Done: -1030.13584624 Eh

Energy Value Units
HF -1030.1358462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8619 1.1383 -1.6756 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9079 -116.1745 -126.4119 -3.4044 -13.4898 0.1853

JOB |

Energies

Energy Value Units
SCF Done: -1030.13584624 Eh

Energy Value Units
HF -1030.1358462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8619 1.1383 -1.6756 3.5062

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9079 -116.1745 -126.4119 -3.4044 -13.4898 0.1853

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1030.20862523 Eh

Energy Value Units
HF -1030.2086252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9291 1.1720 -1.7206 3.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0286 -116.3980 -126.0126 -3.2654 -13.6346 -0.0315

Report data Creative Commons License
This HTML file Creative Commons License