GENERAL INFO

Title: polyoxin_CONF118_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467092
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: -1914.88767147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2098 -3.5671 -0.3782 8.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2560 -255.1575 -227.0132 -2.1583 -5.2296 -7.4913

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Energies

Energy Value Units
SCF Done: -1914.88767147 Eh
Zero-point correction 0.458184 Eh
Thermal correction to Energy 0.491333 Eh
Thermal correction to Enthalpy 0.492277 Eh
Thermal correction to Gibbs Free Energy 0.393937 Eh
Sum of electronic and zero-point Energies -1914.429488 Eh
Sum of electronic and thermal Energies -1914.396338 Eh
Sum of electronic and thermal Enthalpies -1914.395394 Eh
Sum of electronic and thermal Free Energies -1914.493734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2098 -3.5671 -0.3782 8.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2560 -255.1575 -227.0132 -2.1583 -5.2296 -7.4913

JOB |

Energies

Energy Value Units
SCF Done: -1914.88767147 Eh

Energy Value Units
HF -1914.8876715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2098 -3.5671 -0.3782 8.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2560 -255.1575 -227.0132 -2.1583 -5.2296 -7.4913

JOB |

Energies

Energy Value Units
SCF Done: -1914.88767147 Eh

Energy Value Units
HF -1914.8876715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2098 -3.5671 -0.3782 8.0529

Quadrupole moment

XX YY ZZ XY XZ YZ
-307.2560 -255.1575 -227.0132 -2.1583 -5.2296 -7.4913

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.00730587 Eh

Energy Value Units
HF -1915.0073059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1133 -3.4379 -0.2899 7.9058

Quadrupole moment

XX YY ZZ XY XZ YZ
-306.0625 -254.1189 -225.6987 -2.0594 -5.2440 -7.1915

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