GENERAL INFO

Title: polyoxin_CONF209_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467097
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

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Energies

Energy Value Units
SCF Done: -1914.91105081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 0.1995 -9.1749 10.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7802 -226.1544 -248.3752 3.2499 -3.2131 14.1736

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Energies

Energy Value Units
SCF Done: -1914.91105081 Eh
Zero-point correction 0.456261 Eh
Thermal correction to Energy 0.490347 Eh
Thermal correction to Enthalpy 0.491291 Eh
Thermal correction to Gibbs Free Energy 0.389430 Eh
Sum of electronic and zero-point Energies -1914.454789 Eh
Sum of electronic and thermal Energies -1914.420704 Eh
Sum of electronic and thermal Enthalpies -1914.419760 Eh
Sum of electronic and thermal Free Energies -1914.521621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 0.1995 -9.1749 10.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7802 -226.1544 -248.3752 3.2499 -3.2131 14.1737

JOB |

Energies

Energy Value Units
SCF Done: -1914.91105081 Eh

Energy Value Units
HF -1914.9110508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 0.1995 -9.1749 10.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7802 -226.1544 -248.3752 3.2499 -3.2131 14.1736

JOB |

Energies

Energy Value Units
SCF Done: -1914.91105081 Eh

Energy Value Units
HF -1914.9110508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2040 0.1995 -9.1749 10.0941

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.7802 -226.1544 -248.3752 3.2499 -3.2131 14.1737

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.02891080 Eh

Energy Value Units
HF -1915.0289108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0053 0.2413 -9.4292 10.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-266.1272 -225.1567 -246.9900 2.4438 -2.6793 14.1711

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