GENERAL INFO

Title: kasugamycin_CONF16_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271023
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: -1390.35175596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 1.1766 2.1629 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1429 -153.0650 -156.2120 -4.2855 2.6118 8.2125

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Energies

Energy Value Units
SCF Done: -1390.35175596 Eh
Zero-point correction 0.421143 Eh
Thermal correction to Energy 0.448133 Eh
Thermal correction to Enthalpy 0.449077 Eh
Thermal correction to Gibbs Free Energy 0.363970 Eh
Sum of electronic and zero-point Energies -1389.930613 Eh
Sum of electronic and thermal Energies -1389.903623 Eh
Sum of electronic and thermal Enthalpies -1389.902679 Eh
Sum of electronic and thermal Free Energies -1389.987786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 1.1766 2.1629 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1429 -153.0650 -156.2120 -4.2855 2.6118 8.2125

JOB |

Energies

Energy Value Units
SCF Done: -1390.35175596 Eh

Energy Value Units
HF -1390.351756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 1.1766 2.1629 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1429 -153.0650 -156.2120 -4.2855 2.6118 8.2125

JOB |

Energies

Energy Value Units
SCF Done: -1390.35175596 Eh

Energy Value Units
HF -1390.351756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3327 1.1766 2.1629 2.7997

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1429 -153.0650 -156.2120 -4.2855 2.6118 8.2125

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.43592329 Eh

Energy Value Units
HF -1390.4359233 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2801 1.2219 2.0993 2.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1557 -152.3667 -155.5483 -3.7577 2.8135 8.1210

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