GENERAL INFO

Title: streptomycin_CONF315_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446353
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H40N7O12
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: -2110.93505382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1106 3.6551 2.1313 6.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8110 -185.2035 -235.4382 -4.6899 -2.4109 18.6478

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Energies

Energy Value Units
SCF Done: -2110.93505382 Eh
Zero-point correction 0.670683 Eh
Thermal correction to Energy 0.712358 Eh
Thermal correction to Enthalpy 0.713303 Eh
Thermal correction to Gibbs Free Energy 0.598294 Eh
Sum of electronic and zero-point Energies -2110.264370 Eh
Sum of electronic and thermal Energies -2110.222695 Eh
Sum of electronic and thermal Enthalpies -2110.221751 Eh
Sum of electronic and thermal Free Energies -2110.336760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1106 3.6551 2.1313 6.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8110 -185.2035 -235.4382 -4.6899 -2.4109 18.6478

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Energies

Energy Value Units
SCF Done: -2110.93505382 Eh

Energy Value Units
HF -2110.9350538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1106 3.6551 2.1313 6.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8110 -185.2035 -235.4382 -4.6899 -2.4109 18.6478

JOB |

Energies

Energy Value Units
SCF Done: -2110.93505382 Eh

Energy Value Units
HF -2110.9350538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1106 3.6551 2.1313 6.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8110 -185.2035 -235.4382 -4.6899 -2.4109 18.6478

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2111.06392488 Eh

Energy Value Units
HF -2111.0639249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1996 3.8545 2.1382 6.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4065 -184.3620 -234.3602 -4.7928 -3.0027 18.7133

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