GENERAL INFO

Title: streptomycin_CONF338_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446355
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: -2110.93428231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3642 4.5319 3.8858 8.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9451 -184.1654 -240.3842 -12.7891 -17.9735 18.6366

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Energies

Energy Value Units
SCF Done: -2110.93428231 Eh
Zero-point correction 0.670761 Eh
Thermal correction to Energy 0.712451 Eh
Thermal correction to Enthalpy 0.713395 Eh
Thermal correction to Gibbs Free Energy 0.598579 Eh
Sum of electronic and zero-point Energies -2110.263521 Eh
Sum of electronic and thermal Energies -2110.221831 Eh
Sum of electronic and thermal Enthalpies -2110.220887 Eh
Sum of electronic and thermal Free Energies -2110.335704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3642 4.5319 3.8858 8.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9451 -184.1654 -240.3842 -12.7891 -17.9735 18.6366

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Energies

Energy Value Units
SCF Done: -2110.93428231 Eh

Energy Value Units
HF -2110.9342823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3642 4.5319 3.8858 8.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9451 -184.1654 -240.3842 -12.7891 -17.9735 18.6366

JOB |

Energies

Energy Value Units
SCF Done: -2110.93428231 Eh

Energy Value Units
HF -2110.9342823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3642 4.5319 3.8858 8.0257

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9451 -184.1654 -240.3842 -12.7891 -17.9735 18.6366

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2111.06325148 Eh

Energy Value Units
HF -2111.0632515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4453 4.6989 3.8210 8.1444

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6930 -183.3672 -239.1104 -12.5806 -17.9427 18.6928

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