GENERAL INFO

Title: polyoxin_CONF209_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467095
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C17H24N5O13
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: -1 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: -1914.88848477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 0.2463 -6.8985 8.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6387 -246.3153 -240.4494 7.0122 2.8929 14.4688

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Energies

Energy Value Units
SCF Done: -1914.88848477 Eh
Zero-point correction 0.457262 Eh
Thermal correction to Energy 0.490903 Eh
Thermal correction to Enthalpy 0.491848 Eh
Thermal correction to Gibbs Free Energy 0.392104 Eh
Sum of electronic and zero-point Energies -1914.431222 Eh
Sum of electronic and thermal Energies -1914.397581 Eh
Sum of electronic and thermal Enthalpies -1914.396637 Eh
Sum of electronic and thermal Free Energies -1914.496381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 0.2463 -6.8985 8.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6387 -246.3153 -240.4494 7.0122 2.8929 14.4688

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Energies

Energy Value Units
SCF Done: -1914.88848477 Eh

Energy Value Units
HF -1914.8884848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 0.2463 -6.8985 8.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6387 -246.3153 -240.4494 7.0122 2.8929 14.4688

JOB |

Energies

Energy Value Units
SCF Done: -1914.88848477 Eh

Energy Value Units
HF -1914.8884848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1049 0.2463 -6.8985 8.0312

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6388 -246.3153 -240.4494 7.0122 2.8929 14.4688

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.00750049 Eh

Energy Value Units
HF -1915.0075005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9460 0.3039 -7.1083 8.1358

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6245 -245.1667 -239.2069 6.2157 3.2775 14.3347

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