GENERAL INFO

Title: kasugamycin_CONF35_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446289
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

JOB |

Energies

Energy Value Units
SCF Done: -1390.80925818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6522 0.7024 0.6808 22.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3456 -150.0473 -152.8143 -10.7225 -10.8925 5.7921

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Energies

Energy Value Units
SCF Done: -1390.80925818 Eh
Zero-point correction 0.435725 Eh
Thermal correction to Energy 0.461521 Eh
Thermal correction to Enthalpy 0.462466 Eh
Thermal correction to Gibbs Free Energy 0.381092 Eh
Sum of electronic and zero-point Energies -1390.373533 Eh
Sum of electronic and thermal Energies -1390.347737 Eh
Sum of electronic and thermal Enthalpies -1390.346793 Eh
Sum of electronic and thermal Free Energies -1390.428166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6522 0.7024 0.6808 22.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3456 -150.0473 -152.8143 -10.7225 -10.8925 5.7921

JOB |

Energies

Energy Value Units
SCF Done: -1390.80925818 Eh

Energy Value Units
HF -1390.8092582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6522 0.7024 0.6808 22.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3456 -150.0473 -152.8143 -10.7225 -10.8925 5.7921

JOB |

Energies

Energy Value Units
SCF Done: -1390.80925818 Eh

Energy Value Units
HF -1390.8092582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6522 0.7024 0.6808 22.6733

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.3456 -150.0473 -152.8143 -10.7225 -10.8925 5.7921

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.89488840 Eh

Energy Value Units
HF -1390.8948884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
22.6781 0.8119 0.6456 22.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.3864 -149.4104 -151.9976 -10.0083 -10.6697 5.6996

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