GENERAL INFO

Title: polyoxin_CONF9_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399554
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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1915.35369352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2369 1.6432 -0.1589 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8371 -193.9397 -233.3586 10.7622 13.2030 -1.5175

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Energies

Energy Value Units
SCF Done: -1915.35369352 Eh
Zero-point correction 0.470908 Eh
Thermal correction to Energy 0.504560 Eh
Thermal correction to Enthalpy 0.505504 Eh
Thermal correction to Gibbs Free Energy 0.406453 Eh
Sum of electronic and zero-point Energies -1914.882786 Eh
Sum of electronic and thermal Energies -1914.849134 Eh
Sum of electronic and thermal Enthalpies -1914.848190 Eh
Sum of electronic and thermal Free Energies -1914.947240 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2369 1.6432 -0.1589 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8371 -193.9397 -233.3586 10.7622 13.2030 -1.5175

JOB |

Energies

Energy Value Units
SCF Done: -1915.35369352 Eh

Energy Value Units
HF -1915.3536935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2369 1.6432 -0.1589 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8371 -193.9397 -233.3586 10.7622 13.2030 -1.5175

JOB |

Energies

Energy Value Units
SCF Done: -1915.35369352 Eh

Energy Value Units
HF -1915.3536935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2369 1.6432 -0.1589 4.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.8371 -193.9397 -233.3586 10.7622 13.2030 -1.5175

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.47476814 Eh

Energy Value Units
HF -1915.4747681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2713 1.4542 -0.0804 4.5128

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.5386 -193.4842 -231.9787 10.2707 13.0951 -1.6416

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