GENERAL INFO

Title: kasugamycin_CONF63_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446304
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1390.82188274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0773 -1.3860 2.2284 23.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4052 -154.4077 -150.0968 -14.4704 6.1405 3.2151

JOB |

Energies

Energy Value Units
SCF Done: -1390.82188274 Eh
Zero-point correction 0.435005 Eh
Thermal correction to Energy 0.462309 Eh
Thermal correction to Enthalpy 0.463254 Eh
Thermal correction to Gibbs Free Energy 0.377869 Eh
Sum of electronic and zero-point Energies -1390.386878 Eh
Sum of electronic and thermal Energies -1390.359573 Eh
Sum of electronic and thermal Enthalpies -1390.358629 Eh
Sum of electronic and thermal Free Energies -1390.444014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0773 -1.3860 2.2284 23.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4053 -154.4077 -150.0968 -14.4704 6.1405 3.2151

JOB |

Energies

Energy Value Units
SCF Done: -1390.82188274 Eh

Energy Value Units
HF -1390.8218827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0773 -1.3860 2.2284 23.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4052 -154.4077 -150.0968 -14.4704 6.1405 3.2151

JOB |

Energies

Energy Value Units
SCF Done: -1390.82188274 Eh

Energy Value Units
HF -1390.8218827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0773 -1.3860 2.2284 23.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.4052 -154.4077 -150.0968 -14.4704 6.1405 3.2151

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1390.90647060 Eh

Energy Value Units
HF -1390.9064706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
23.0787 -1.2710 2.2923 23.2271

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4843 -153.7172 -149.3767 -13.9662 6.5632 2.9931

Report data Creative Commons License
This HTML file Creative Commons License