GENERAL INFO

Title: polyoxin_CONF2_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399556
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: -1915.35511511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9408 -4.2716 0.9152 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4336 -198.1144 -208.5764 0.7542 -11.2299 12.7520

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Energies

Energy Value Units
SCF Done: -1915.35511511 Eh
Zero-point correction 0.470865 Eh
Thermal correction to Energy 0.504286 Eh
Thermal correction to Enthalpy 0.505230 Eh
Thermal correction to Gibbs Free Energy 0.407354 Eh
Sum of electronic and zero-point Energies -1914.884250 Eh
Sum of electronic and thermal Energies -1914.850829 Eh
Sum of electronic and thermal Enthalpies -1914.849885 Eh
Sum of electronic and thermal Free Energies -1914.947761 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9408 -4.2716 0.9152 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4336 -198.1144 -208.5764 0.7542 -11.2299 12.7520

JOB |

Energies

Energy Value Units
SCF Done: -1915.35511511 Eh

Energy Value Units
HF -1915.3551151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9408 -4.2716 0.9152 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4336 -198.1144 -208.5764 0.7542 -11.2299 12.7520

JOB |

Energies

Energy Value Units
SCF Done: -1915.35511511 Eh

Energy Value Units
HF -1915.3551151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9408 -4.2716 0.9152 7.3741

Quadrupole moment

XX YY ZZ XY XZ YZ
-237.4336 -198.1144 -208.5764 0.7542 -11.2299 12.7520

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.47547010 Eh

Energy Value Units
HF -1915.4754701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0189 -4.1642 1.0365 7.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.7515 -197.6401 -207.2758 0.3083 -11.1656 12.3125

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