GENERAL INFO

Title: dymron_CONF31_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/379834
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H20N2O
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: -844.910055418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3076 -4.3508 -3.9782 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5985 -105.6756 -119.6140 1.3384 -3.8555 5.7768

JOB |

Energies

Energy Value Units
SCF Done: -844.910055418 Eh
Zero-point correction 0.335839 Eh
Thermal correction to Energy 0.355042 Eh
Thermal correction to Enthalpy 0.355987 Eh
Thermal correction to Gibbs Free Energy 0.286067 Eh
Sum of electronic and zero-point Energies -844.574216 Eh
Sum of electronic and thermal Energies -844.555013 Eh
Sum of electronic and thermal Enthalpies -844.554069 Eh
Sum of electronic and thermal Free Energies -844.623988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3076 -4.3508 -3.9782 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5985 -105.6756 -119.6140 1.3384 -3.8555 5.7768

JOB |

Energies

Energy Value Units
SCF Done: -844.910055418 Eh

Energy Value Units
HF -844.9100554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3076 -4.3508 -3.9782 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5985 -105.6756 -119.6140 1.3384 -3.8555 5.7768

JOB |

Energies

Energy Value Units
SCF Done: -844.910055418 Eh

Energy Value Units
HF -844.9100554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3076 -4.3508 -3.9782 5.9034

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5985 -105.6756 -119.6140 1.3384 -3.8555 5.7768

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -844.966840832 Eh

Energy Value Units
HF -844.9668408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3474 -4.3311 -3.9359 5.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0949 -105.8152 -119.4327 1.4134 -3.6814 5.6754

Report data Creative Commons License
This HTML file Creative Commons License