GENERAL INFO

Title: validamycin_CONF24_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275911
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: -1816.52565744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2922 4.4019 -1.9218 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5321 -230.3694 -195.2035 5.9982 2.8885 -9.5583

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Energies

Energy Value Units
SCF Done: -1816.52565744 Eh
Zero-point correction 0.580359 Eh
Thermal correction to Energy 0.615293 Eh
Thermal correction to Enthalpy 0.616237 Eh
Thermal correction to Gibbs Free Energy 0.514348 Eh
Sum of electronic and zero-point Energies -1815.945299 Eh
Sum of electronic and thermal Energies -1815.910364 Eh
Sum of electronic and thermal Enthalpies -1815.909420 Eh
Sum of electronic and thermal Free Energies -1816.011309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2922 4.4019 -1.9218 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5321 -230.3694 -195.2035 5.9981 2.8885 -9.5583

JOB |

Energies

Energy Value Units
SCF Done: -1816.52565744 Eh

Energy Value Units
HF -1816.5256574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2922 4.4019 -1.9218 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5321 -230.3694 -195.2035 5.9981 2.8885 -9.5583

JOB |

Energies

Energy Value Units
SCF Done: -1816.52565744 Eh

Energy Value Units
HF -1816.5256574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2922 4.4019 -1.9218 4.9739

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5321 -230.3694 -195.2035 5.9981 2.8885 -9.5583

Final Excitation Energies

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

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Energies

Energy Value Units
SCF Done: -1816.63030272 Eh

Energy Value Units
HF -1816.6303027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2308 4.2804 -1.8571 4.8255

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.3607 -228.6328 -194.8200 5.7465 2.8004 -9.1493

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