GENERAL INFO

Title: polyoxin_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399557
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H25N5O13
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

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Energies

Energy Value Units
SCF Done: -1915.35286604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7169 1.0314 -0.2762 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5885 -196.9692 -231.2820 5.0613 15.2774 1.2180

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Energies

Energy Value Units
SCF Done: -1915.35286604 Eh
Zero-point correction 0.470648 Eh
Thermal correction to Energy 0.504359 Eh
Thermal correction to Enthalpy 0.505303 Eh
Thermal correction to Gibbs Free Energy 0.405838 Eh
Sum of electronic and zero-point Energies -1914.882218 Eh
Sum of electronic and thermal Energies -1914.848507 Eh
Sum of electronic and thermal Enthalpies -1914.847563 Eh
Sum of electronic and thermal Free Energies -1914.947028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7169 1.0314 -0.2762 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5885 -196.9692 -231.2820 5.0613 15.2774 1.2180

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Energies

Energy Value Units
SCF Done: -1915.35286604 Eh

Energy Value Units
HF -1915.352866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7169 1.0314 -0.2762 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5885 -196.9692 -231.2820 5.0613 15.2774 1.2180

JOB |

Energies

Energy Value Units
SCF Done: -1915.35286604 Eh

Energy Value Units
HF -1915.352866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7169 1.0314 -0.2762 3.8672

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5885 -196.9692 -231.2820 5.0613 15.2774 1.2180

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.47400829 Eh

Energy Value Units
HF -1915.4740083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7891 0.8641 -0.1884 3.8910

Quadrupole moment

XX YY ZZ XY XZ YZ
-202.3807 -196.3420 -229.9065 4.7693 15.0401 1.0073

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