GENERAL INFO

Title: polyoxin_CONF144_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467129
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: -1914.88665468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6578 0.6346 -9.0457 9.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7151 -270.4051 -225.7342 -10.8343 0.9436 2.6931

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Energies

Energy Value Units
SCF Done: -1914.88665468 Eh
Zero-point correction 0.457739 Eh
Thermal correction to Energy 0.491092 Eh
Thermal correction to Enthalpy 0.492037 Eh
Thermal correction to Gibbs Free Energy 0.392422 Eh
Sum of electronic and zero-point Energies -1914.428916 Eh
Sum of electronic and thermal Energies -1914.395562 Eh
Sum of electronic and thermal Enthalpies -1914.394618 Eh
Sum of electronic and thermal Free Energies -1914.494233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6578 0.6346 -9.0457 9.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7151 -270.4051 -225.7342 -10.8343 0.9436 2.6931

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Energies

Energy Value Units
SCF Done: -1914.88665468 Eh

Energy Value Units
HF -1914.8866547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6578 0.6346 -9.0457 9.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7151 -270.4051 -225.7342 -10.8343 0.9436 2.6931

JOB |

Energies

Energy Value Units
SCF Done: -1914.88665468 Eh

Energy Value Units
HF -1914.8866547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6578 0.6346 -9.0457 9.4494

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.7151 -270.4051 -225.7342 -10.8343 0.9436 2.6931

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.00574149 Eh

Energy Value Units
HF -1915.0057415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4826 0.6729 -9.0399 9.3987

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.0233 -268.3951 -224.7466 -11.0255 0.7997 3.0104

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