GENERAL INFO

Title: kasugamycin_CONF46_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452124
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
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: -1390.80926885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7447 -0.9253 -2.9208 22.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1359 -150.4757 -152.6756 22.4874 5.3752 -6.7566

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Energies

Energy Value Units
SCF Done: -1390.80926885 Eh
Zero-point correction 0.436190 Eh
Thermal correction to Energy 0.462742 Eh
Thermal correction to Enthalpy 0.463686 Eh
Thermal correction to Gibbs Free Energy 0.380691 Eh
Sum of electronic and zero-point Energies -1390.373078 Eh
Sum of electronic and thermal Energies -1390.346527 Eh
Sum of electronic and thermal Enthalpies -1390.345583 Eh
Sum of electronic and thermal Free Energies -1390.428578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7447 -0.9253 -2.9208 22.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1358 -150.4757 -152.6756 22.4874 5.3752 -6.7566

JOB |

Energies

Energy Value Units
SCF Done: -1390.80926885 Eh

Energy Value Units
HF -1390.8092689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7447 -0.9253 -2.9208 22.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1359 -150.4757 -152.6756 22.4874 5.3752 -6.7566

JOB |

Energies

Energy Value Units
SCF Done: -1390.80926885 Eh

Energy Value Units
HF -1390.8092689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7447 -0.9253 -2.9208 22.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.1359 -150.4757 -152.6756 22.4874 5.3752 -6.7566

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.89489677 Eh

Energy Value Units
HF -1390.8948968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-22.7578 -0.8299 -2.9057 22.9575

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2440 -149.7175 -151.8944 21.8657 5.7077 -6.5968

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