GENERAL INFO

Title: polyoxin_CONF8_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/399555
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

JOB |

Energies

Energy Value Units
SCF Done: -1915.35334008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4619 2.9515 -1.6118 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5674 -196.0526 -242.7076 7.9010 3.3055 4.6885

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Energies

Energy Value Units
SCF Done: -1915.35334008 Eh
Zero-point correction 0.470321 Eh
Thermal correction to Energy 0.504089 Eh
Thermal correction to Enthalpy 0.505034 Eh
Thermal correction to Gibbs Free Energy 0.405899 Eh
Sum of electronic and zero-point Energies -1914.883019 Eh
Sum of electronic and thermal Energies -1914.849251 Eh
Sum of electronic and thermal Enthalpies -1914.848306 Eh
Sum of electronic and thermal Free Energies -1914.947441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4619 2.9515 -1.6118 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5674 -196.0526 -242.7076 7.9010 3.3055 4.6885

JOB |

Energies

Energy Value Units
SCF Done: -1915.35334008 Eh

Energy Value Units
HF -1915.3533401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4619 2.9515 -1.6118 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5674 -196.0526 -242.7076 7.9010 3.3055 4.6885

JOB |

Energies

Energy Value Units
SCF Done: -1915.35334008 Eh

Energy Value Units
HF -1915.3533401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4619 2.9515 -1.6118 3.6669

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5674 -196.0526 -242.7076 7.9010 3.3055 4.6885

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1915.47482414 Eh

Energy Value Units
HF -1915.4748241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5962 2.6925 -1.4517 3.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.6486 -195.5962 -240.7227 7.5786 3.6002 4.2717

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