GENERAL INFO

Title: streptomycin_CONF359_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396279
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C21H39N7O12
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

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Energies

Energy Value Units
SCF Done: -2110.46415815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 1.3315 6.2848 6.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7905 -246.4898 -239.3928 5.3938 -15.4520 -25.6208

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Energies

Energy Value Units
SCF Done: -2110.46415815 Eh
Zero-point correction 0.655870 Eh
Thermal correction to Energy 0.697822 Eh
Thermal correction to Enthalpy 0.698766 Eh
Thermal correction to Gibbs Free Energy 0.582688 Eh
Sum of electronic and zero-point Energies -2109.808288 Eh
Sum of electronic and thermal Energies -2109.766336 Eh
Sum of electronic and thermal Enthalpies -2109.765392 Eh
Sum of electronic and thermal Free Energies -2109.881470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 1.3315 6.2848 6.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7904 -246.4898 -239.3928 5.3938 -15.4520 -25.6208

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Energies

Energy Value Units
SCF Done: -2110.46415815 Eh

Energy Value Units
HF -2110.4641582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 1.3315 6.2848 6.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7904 -246.4898 -239.3928 5.3937 -15.4520 -25.6208

JOB |

Energies

Energy Value Units
SCF Done: -2110.46415815 Eh

Energy Value Units
HF -2110.4641582 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9969 1.3315 6.2848 6.7275

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7904 -246.4898 -239.3928 5.3937 -15.4520 -25.6208

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2110.59214099 Eh

Energy Value Units
HF -2110.592141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0854 1.2341 6.1151 6.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1261 -245.8289 -238.3766 5.3346 -14.5184 -25.3829

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