GENERAL INFO

Title: polyoxin_CONF10_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399558
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C17H25N5O13
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: -1915.35209281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 2.2672 -1.6048 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1372 -199.8534 -238.8558 4.3875 5.8462 7.2641

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Energies

Energy Value Units
SCF Done: -1915.35209281 Eh
Zero-point correction 0.469934 Eh
Thermal correction to Energy 0.503784 Eh
Thermal correction to Enthalpy 0.504728 Eh
Thermal correction to Gibbs Free Energy 0.404697 Eh
Sum of electronic and zero-point Energies -1914.882159 Eh
Sum of electronic and thermal Energies -1914.848309 Eh
Sum of electronic and thermal Enthalpies -1914.847364 Eh
Sum of electronic and thermal Free Energies -1914.947396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 2.2672 -1.6048 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1373 -199.8534 -238.8558 4.3875 5.8462 7.2641

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Energies

Energy Value Units
SCF Done: -1915.35209281 Eh

Energy Value Units
HF -1915.3520928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 2.2672 -1.6048 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1372 -199.8534 -238.8558 4.3875 5.8462 7.2641

JOB |

Energies

Energy Value Units
SCF Done: -1915.35209281 Eh

Energy Value Units
HF -1915.3520928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0337 2.2672 -1.6048 2.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.1372 -199.8534 -238.8558 4.3876 5.8462 7.2641

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.47363145 Eh

Energy Value Units
HF -1915.4736314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2141 2.0432 -1.4260 2.7717

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.2951 -199.2124 -236.9124 4.2817 6.0359 6.7548

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