GENERAL INFO

Title: kasugamycin_CONF256_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/271022
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: -1390.34872123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 3.3095 0.0965 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9798 -149.4943 -153.1833 -2.4855 6.1354 4.9164

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Energies

Energy Value Units
SCF Done: -1390.34872123 Eh
Zero-point correction 0.420303 Eh
Thermal correction to Energy 0.447807 Eh
Thermal correction to Enthalpy 0.448752 Eh
Thermal correction to Gibbs Free Energy 0.362864 Eh
Sum of electronic and zero-point Energies -1389.928418 Eh
Sum of electronic and thermal Energies -1389.900914 Eh
Sum of electronic and thermal Enthalpies -1389.899970 Eh
Sum of electronic and thermal Free Energies -1389.985857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 3.3095 0.0965 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9799 -149.4943 -153.1833 -2.4855 6.1354 4.9164

JOB |

Energies

Energy Value Units
SCF Done: -1390.34872123 Eh

Energy Value Units
HF -1390.3487212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 3.3095 0.0965 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9798 -149.4943 -153.1833 -2.4855 6.1354 4.9164

JOB |

Energies

Energy Value Units
SCF Done: -1390.34872123 Eh

Energy Value Units
HF -1390.3487212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0567 3.3095 0.0965 3.4755

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9798 -149.4943 -153.1833 -2.4855 6.1354 4.9164

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.43289430 Eh

Energy Value Units
HF -1390.4328943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0729 3.2436 0.1276 3.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1446 -148.9258 -152.6496 -2.0127 5.9760 4.7979

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