GENERAL INFO

Title: kasugamycin_CONF82_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396323
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: -1390.34981243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 2.7533 0.7772 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9123 -144.5570 -159.4327 1.6731 -0.3210 6.8599

JOB |

Energies

Energy Value Units
SCF Done: -1390.34981243 Eh
Zero-point correction 0.420988 Eh
Thermal correction to Energy 0.447873 Eh
Thermal correction to Enthalpy 0.448817 Eh
Thermal correction to Gibbs Free Energy 0.363835 Eh
Sum of electronic and zero-point Energies -1389.928825 Eh
Sum of electronic and thermal Energies -1389.901939 Eh
Sum of electronic and thermal Enthalpies -1389.900995 Eh
Sum of electronic and thermal Free Energies -1389.985977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 2.7533 0.7772 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9123 -144.5570 -159.4327 1.6731 -0.3210 6.8599

JOB |

Energies

Energy Value Units
SCF Done: -1390.34981243 Eh

Energy Value Units
HF -1390.3498124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 2.7533 0.7772 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9123 -144.5571 -159.4327 1.6731 -0.3210 6.8599

JOB |

Energies

Energy Value Units
SCF Done: -1390.34981243 Eh

Energy Value Units
HF -1390.3498124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0611 2.7533 0.7772 3.5260

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9123 -144.5571 -159.4327 1.6731 -0.3210 6.8599

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.43401898 Eh

Energy Value Units
HF -1390.434019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9788 2.7317 0.7798 3.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0408 -144.3321 -158.5269 1.9329 0.0126 6.8652

Report data Creative Commons License
This HTML file Creative Commons License