GENERAL INFO

Title: validamycin_CONF72_water
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/275907
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1816.53587608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 3.6997 -4.6759 5.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9883 -223.7737 -201.0627 0.9858 -16.6904 -3.8946

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Energies

Energy Value Units
SCF Done: -1816.53587608 Eh
Zero-point correction 0.579197 Eh
Thermal correction to Energy 0.614689 Eh
Thermal correction to Enthalpy 0.615634 Eh
Thermal correction to Gibbs Free Energy 0.511980 Eh
Sum of electronic and zero-point Energies -1815.956679 Eh
Sum of electronic and thermal Energies -1815.921187 Eh
Sum of electronic and thermal Enthalpies -1815.920242 Eh
Sum of electronic and thermal Free Energies -1816.023896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 3.6997 -4.6759 5.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9883 -223.7737 -201.0627 0.9858 -16.6904 -3.8946

JOB |

Energies

Energy Value Units
SCF Done: -1816.53587608 Eh

Energy Value Units
HF -1816.5358761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 3.6997 -4.6759 5.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9883 -223.7737 -201.0627 0.9858 -16.6904 -3.8946

JOB |

Energies

Energy Value Units
SCF Done: -1816.53587608 Eh

Energy Value Units
HF -1816.5358761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2700 3.6997 -4.6759 5.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-272.9883 -223.7737 -201.0627 0.9858 -16.6904 -3.8946

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1816.63892592 Eh

Energy Value Units
HF -1816.6389259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2305 3.5872 -4.4798 5.7436

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.7008 -222.3868 -200.4241 0.7778 -16.0007 -3.8619

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