GENERAL INFO

Title: kasugamycin_CONF58_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396324
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

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Energies

Energy Value Units
SCF Done: -1390.34906988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 0.5721 -0.2424 0.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9124 -149.3188 -156.1286 -1.3466 -2.7322 2.2449

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Energies

Energy Value Units
SCF Done: -1390.34906988 Eh
Zero-point correction 0.420881 Eh
Thermal correction to Energy 0.448171 Eh
Thermal correction to Enthalpy 0.449116 Eh
Thermal correction to Gibbs Free Energy 0.363299 Eh
Sum of electronic and zero-point Energies -1389.928189 Eh
Sum of electronic and thermal Energies -1389.900898 Eh
Sum of electronic and thermal Enthalpies -1389.899954 Eh
Sum of electronic and thermal Free Energies -1389.985771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 0.5721 -0.2424 0.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9124 -149.3188 -156.1286 -1.3466 -2.7322 2.2449

JOB |

Energies

Energy Value Units
SCF Done: -1390.34906988 Eh

Energy Value Units
HF -1390.3490699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 0.5721 -0.2424 0.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9124 -149.3188 -156.1286 -1.3466 -2.7322 2.2449

JOB |

Energies

Energy Value Units
SCF Done: -1390.34906988 Eh

Energy Value Units
HF -1390.3490699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1759 0.5721 -0.2424 0.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9124 -149.3188 -156.1286 -1.3466 -2.7322 2.2449

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.43318369 Eh

Energy Value Units
HF -1390.4331837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1149 0.6011 -0.1838 0.6390

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.7169 -148.7685 -155.4994 -1.0152 -2.3676 2.1147

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