GENERAL INFO

Title: validamycin_CONF72_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402451
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: -1816.52690773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 3.7432 -3.8351 5.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0281 -217.9886 -203.2439 2.2820 -13.8261 -4.3300

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Energies

Energy Value Units
SCF Done: -1816.52690772 Eh
Zero-point correction 0.580170 Eh
Thermal correction to Energy 0.615198 Eh
Thermal correction to Enthalpy 0.616142 Eh
Thermal correction to Gibbs Free Energy 0.513803 Eh
Sum of electronic and zero-point Energies -1815.946738 Eh
Sum of electronic and thermal Energies -1815.911710 Eh
Sum of electronic and thermal Enthalpies -1815.910765 Eh
Sum of electronic and thermal Free Energies -1816.013105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 3.7432 -3.8351 5.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0281 -217.9886 -203.2439 2.2820 -13.8261 -4.3300

JOB |

Energies

Energy Value Units
SCF Done: -1816.52690773 Eh

Energy Value Units
HF -1816.5269077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 3.7432 -3.8351 5.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0281 -217.9886 -203.2439 2.2820 -13.8261 -4.3300

JOB |

Energies

Energy Value Units
SCF Done: -1816.52690773 Eh

Energy Value Units
HF -1816.5269077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2170 3.7432 -3.8351 5.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.0281 -217.9886 -203.2439 2.2820 -13.8261 -4.3300

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1816.63160444 Eh

Energy Value Units
HF -1816.6316044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1819 3.6283 -3.6599 5.1568

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.6387 -216.6834 -202.5336 1.9711 -13.1802 -4.2735

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