GENERAL INFO

Title: polyoxin_CONF16_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399552
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1915.36760665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9679 0.4953 -0.8224 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0631 -198.8406 -232.8553 3.4013 17.2905 0.8953

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Energies

Energy Value Units
SCF Done: -1915.36760665 Eh
Zero-point correction 0.471123 Eh
Thermal correction to Energy 0.504653 Eh
Thermal correction to Enthalpy 0.505597 Eh
Thermal correction to Gibbs Free Energy 0.406577 Eh
Sum of electronic and zero-point Energies -1914.896484 Eh
Sum of electronic and thermal Energies -1914.862954 Eh
Sum of electronic and thermal Enthalpies -1914.862010 Eh
Sum of electronic and thermal Free Energies -1914.961030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9679 0.4953 -0.8224 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0631 -198.8406 -232.8553 3.4013 17.2905 0.8953

JOB |

Energies

Energy Value Units
SCF Done: -1915.36760665 Eh

Energy Value Units
HF -1915.3676066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9679 0.4953 -0.8224 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0631 -198.8406 -232.8553 3.4013 17.2905 0.8953

JOB |

Energies

Energy Value Units
SCF Done: -1915.36760665 Eh

Energy Value Units
HF -1915.3676066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9679 0.4953 -0.8224 5.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.0631 -198.8406 -232.8553 3.4013 17.2905 0.8953

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.48723476 Eh

Energy Value Units
HF -1915.4872348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0384 0.3220 -0.7128 5.0987

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.6680 -198.1738 -231.4959 3.1236 16.9673 0.6447

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