GENERAL INFO

Title: streptomycin_CONF350_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/396280
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: -2110.46340799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 0.5255 8.2142 8.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0490 -244.5567 -241.6422 -1.8234 1.7731 -27.8625

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Energies

Energy Value Units
SCF Done: -2110.46340799 Eh
Zero-point correction 0.655846 Eh
Thermal correction to Energy 0.697833 Eh
Thermal correction to Enthalpy 0.698778 Eh
Thermal correction to Gibbs Free Energy 0.582910 Eh
Sum of electronic and zero-point Energies -2109.807562 Eh
Sum of electronic and thermal Energies -2109.765575 Eh
Sum of electronic and thermal Enthalpies -2109.764630 Eh
Sum of electronic and thermal Free Energies -2109.880498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 0.5255 8.2142 8.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0490 -244.5567 -241.6421 -1.8234 1.7731 -27.8625

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Energies

Energy Value Units
SCF Done: -2110.46340799 Eh

Energy Value Units
HF -2110.463408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 0.5255 8.2142 8.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0490 -244.5567 -241.6422 -1.8234 1.7731 -27.8625

JOB |

Energies

Energy Value Units
SCF Done: -2110.46340799 Eh

Energy Value Units
HF -2110.463408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0308 0.5255 8.2142 8.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0490 -244.5567 -241.6422 -1.8234 1.7731 -27.8625

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -2110.59151114 Eh

Energy Value Units
HF -2110.5915111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1223 0.4567 7.9667 8.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3632 -243.9784 -240.5331 -1.6165 2.0241 -27.5245

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