GENERAL INFO

Title: iprovalicarb_CONF432_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399583
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C18H28N2O3
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: -1038.40440947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7803 3.2842 6.6182 7.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5398 -143.4793 -146.6556 1.6810 11.7979 -3.9656

JOB |

Energies

Energy Value Units
SCF Done: -1038.40440947 Eh
Zero-point correction 0.439385 Eh
Thermal correction to Energy 0.465037 Eh
Thermal correction to Enthalpy 0.465981 Eh
Thermal correction to Gibbs Free Energy 0.381963 Eh
Sum of electronic and zero-point Energies -1037.965025 Eh
Sum of electronic and thermal Energies -1037.939373 Eh
Sum of electronic and thermal Enthalpies -1037.938428 Eh
Sum of electronic and thermal Free Energies -1038.022447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7803 3.2842 6.6182 7.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5398 -143.4793 -146.6556 1.6810 11.7979 -3.9656

JOB |

Energies

Energy Value Units
SCF Done: -1038.40440947 Eh

Energy Value Units
HF -1038.4044095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7803 3.2842 6.6182 7.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5398 -143.4792 -146.6556 1.6810 11.7979 -3.9656

JOB |

Energies

Energy Value Units
SCF Done: -1038.40440947 Eh

Energy Value Units
HF -1038.4044095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7803 3.2842 6.6182 7.8941

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5398 -143.4792 -146.6556 1.6810 11.7979 -3.9656

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1038.47171833 Eh

Energy Value Units
HF -1038.4717183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7076 3.2533 6.6089 7.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5579 -143.1348 -146.4346 1.9596 11.7225 -3.7925

Report data Creative Commons License
This HTML file Creative Commons License