GENERAL INFO

Title: kasugamycin_CONF36_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446291
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
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

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Energies

Energy Value Units
SCF Done: -1390.80925819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6554 0.7026 0.6819 22.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3638 -150.0621 -152.7993 -10.6997 -10.9116 5.7952

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Energies

Energy Value Units
SCF Done: -1390.80925819 Eh
Zero-point correction 0.435693 Eh
Thermal correction to Energy 0.461500 Eh
Thermal correction to Enthalpy 0.462444 Eh
Thermal correction to Gibbs Free Energy 0.381055 Eh
Sum of electronic and zero-point Energies -1390.373565 Eh
Sum of electronic and thermal Energies -1390.347758 Eh
Sum of electronic and thermal Enthalpies -1390.346814 Eh
Sum of electronic and thermal Free Energies -1390.428203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6554 0.7026 0.6819 22.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3638 -150.0621 -152.7993 -10.6997 -10.9116 5.7952

JOB |

Energies

Energy Value Units
SCF Done: -1390.80925819 Eh

Energy Value Units
HF -1390.8092582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6554 0.7026 0.6819 22.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3638 -150.0621 -152.7993 -10.6997 -10.9116 5.7952

JOB |

Energies

Energy Value Units
SCF Done: -1390.80925819 Eh

Energy Value Units
HF -1390.8092582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6554 0.7026 0.6819 22.6766

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3638 -150.0621 -152.7993 -10.6997 -10.9116 5.7952

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1390.89488818 Eh

Energy Value Units
HF -1390.8948882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6811 0.8121 0.6469 22.7049

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.4041 -149.4249 -151.9828 -9.9859 -10.6873 5.7024

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