GENERAL INFO

Title: validamycin_CONF88_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402450
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C20H35NO13
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: -1816.52604029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 3.3337 -4.0063 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3246 -217.8083 -207.2116 -0.2972 -13.1814 -0.3675

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Energies

Energy Value Units
SCF Done: -1816.52604029 Eh
Zero-point correction 0.579651 Eh
Thermal correction to Energy 0.614954 Eh
Thermal correction to Enthalpy 0.615898 Eh
Thermal correction to Gibbs Free Energy 0.511705 Eh
Sum of electronic and zero-point Energies -1815.946390 Eh
Sum of electronic and thermal Energies -1815.911086 Eh
Sum of electronic and thermal Enthalpies -1815.910142 Eh
Sum of electronic and thermal Free Energies -1816.014335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 3.3337 -4.0063 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3246 -217.8083 -207.2116 -0.2972 -13.1814 -0.3675

JOB |

Energies

Energy Value Units
SCF Done: -1816.52604029 Eh

Energy Value Units
HF -1816.5260403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 3.3337 -4.0063 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3246 -217.8083 -207.2116 -0.2972 -13.1814 -0.3675

JOB |

Energies

Energy Value Units
SCF Done: -1816.52604029 Eh

Energy Value Units
HF -1816.5260403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4579 3.3337 -4.0063 5.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.3246 -217.8083 -207.2116 -0.2972 -13.1814 -0.3675

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1816.63087141 Eh

Energy Value Units
HF -1816.6308714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4764 3.2361 -3.8463 5.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.1244 -216.5238 -206.3709 -0.5364 -12.4183 -0.4124

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