GENERAL INFO

Title: kasugamycin_CONF15_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271024
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C14H25N3O9
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: -1390.35178381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 1.2094 2.1501 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1886 -152.7732 -156.4967 -4.2491 2.6761 8.2119

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Energies

Energy Value Units
SCF Done: -1390.35178381 Eh
Zero-point correction 0.421232 Eh
Thermal correction to Energy 0.448198 Eh
Thermal correction to Enthalpy 0.449142 Eh
Thermal correction to Gibbs Free Energy 0.364086 Eh
Sum of electronic and zero-point Energies -1389.930552 Eh
Sum of electronic and thermal Energies -1389.903586 Eh
Sum of electronic and thermal Enthalpies -1389.902642 Eh
Sum of electronic and thermal Free Energies -1389.987698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 1.2094 2.1501 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1886 -152.7732 -156.4967 -4.2492 2.6761 8.2119

JOB |

Energies

Energy Value Units
SCF Done: -1390.35178381 Eh

Energy Value Units
HF -1390.3517838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 1.2094 2.1501 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1886 -152.7732 -156.4967 -4.2491 2.6761 8.2119

JOB |

Energies

Energy Value Units
SCF Done: -1390.35178381 Eh

Energy Value Units
HF -1390.3517838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3280 1.2094 2.1501 2.8016

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1886 -152.7732 -156.4967 -4.2491 2.6761 8.2119

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.43595104 Eh

Energy Value Units
HF -1390.435951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2758 1.2536 2.0855 2.7474

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1990 -152.0789 -155.8318 -3.7192 2.8714 8.1206

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