GENERAL INFO

Title: validamycin_CONF72_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/402453
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

JOB |

Energies

Energy Value Units
SCF Done: -1816.46104414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 2.8714 -2.4772 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5572 -213.9106 -203.4233 1.4430 -9.6083 -1.4312

JOB |

Energies

Energy Value Units
SCF Done: -1816.46104414 Eh
Zero-point correction 0.583177 Eh
Thermal correction to Energy 0.617419 Eh
Thermal correction to Enthalpy 0.618363 Eh
Thermal correction to Gibbs Free Energy 0.516835 Eh
Sum of electronic and zero-point Energies -1815.877867 Eh
Sum of electronic and thermal Energies -1815.843626 Eh
Sum of electronic and thermal Enthalpies -1815.842681 Eh
Sum of electronic and thermal Free Energies -1815.944210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 2.8714 -2.4772 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5572 -213.9106 -203.4233 1.4430 -9.6083 -1.4312

JOB |

Energies

Energy Value Units
SCF Done: -1816.46104414 Eh

Energy Value Units
HF -1816.4610441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 2.8714 -2.4772 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5571 -213.9106 -203.4233 1.4430 -9.6083 -1.4312

JOB |

Energies

Energy Value Units
SCF Done: -1816.46104414 Eh

Energy Value Units
HF -1816.4610441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4846 2.8714 -2.4772 3.8231

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.5571 -213.9106 -203.4233 1.4430 -9.6083 -1.4312

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -1816.57097305 Eh

Energy Value Units
HF -1816.5709731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4624 2.7717 -2.3422 3.6581

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.2024 -212.5465 -202.6530 1.1420 -8.9627 -1.4633

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