GENERAL INFO

Title: kasugamycin_CONF66_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446296
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H26N3O9
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

JOB |

Energies

Energy Value Units
SCF Done: -1390.80860488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4065 0.5691 -1.0167 23.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8365 -141.2315 -154.8543 15.6676 -2.2733 -1.6490

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Energies

Energy Value Units
SCF Done: -1390.80860488 Eh
Zero-point correction 0.436573 Eh
Thermal correction to Energy 0.462946 Eh
Thermal correction to Enthalpy 0.463890 Eh
Thermal correction to Gibbs Free Energy 0.381448 Eh
Sum of electronic and zero-point Energies -1390.372032 Eh
Sum of electronic and thermal Energies -1390.345659 Eh
Sum of electronic and thermal Enthalpies -1390.344715 Eh
Sum of electronic and thermal Free Energies -1390.427157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4065 0.5691 -1.0167 23.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8365 -141.2315 -154.8543 15.6676 -2.2733 -1.6490

JOB |

Energies

Energy Value Units
SCF Done: -1390.80860488 Eh

Energy Value Units
HF -1390.8086049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4065 0.5691 -1.0167 23.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8365 -141.2315 -154.8543 15.6676 -2.2733 -1.6490

JOB |

Energies

Energy Value Units
SCF Done: -1390.80860488 Eh

Energy Value Units
HF -1390.8086049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4065 0.5691 -1.0167 23.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8365 -141.2315 -154.8543 15.6676 -2.2733 -1.6490

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.89425434 Eh

Energy Value Units
HF -1390.8942543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-23.4005 0.5965 -1.0963 23.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.0279 -140.9432 -153.9245 15.3145 -1.6525 -1.7046

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