GENERAL INFO

Title: ametoctradin_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/424477
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C15H25N5
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: -860.738879557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4974 -5.4307 1.4966 9.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1206 -122.3472 -126.5166 18.7379 -6.0053 0.3468

JOB |

Energies

Energy Value Units
SCF Done: -860.738879557 Eh
Zero-point correction 0.393223 Eh
Thermal correction to Energy 0.414226 Eh
Thermal correction to Enthalpy 0.415170 Eh
Thermal correction to Gibbs Free Energy 0.341640 Eh
Sum of electronic and zero-point Energies -860.345657 Eh
Sum of electronic and thermal Energies -860.324654 Eh
Sum of electronic and thermal Enthalpies -860.323710 Eh
Sum of electronic and thermal Free Energies -860.397240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4974 -5.4307 1.4966 9.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1206 -122.3472 -126.5166 18.7379 -6.0053 0.3468

JOB |

Energies

Energy Value Units
SCF Done: -860.738879557 Eh

Energy Value Units
HF -860.7388796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4974 -5.4307 1.4966 9.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1206 -122.3472 -126.5166 18.7379 -6.0053 0.3468

JOB |

Energies

Energy Value Units
SCF Done: -860.738879557 Eh

Energy Value Units
HF -860.7388796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4974 -5.4307 1.4966 9.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1206 -122.3472 -126.5166 18.7380 -6.0053 0.3468

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -860.796189233 Eh

Energy Value Units
HF -860.7961892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4271 -5.3682 1.4856 9.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7281 -121.9693 -126.0754 18.3393 -5.9926 0.2223

Report data Creative Commons License
This HTML file Creative Commons License