GENERAL INFO

Title: AKG-NADP_Adduct_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/314749
Program: Gaussian 16 ES64L-G16RevB.01
Author: Mai, Timothy
Formula: C15H20N2O11
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1520.91722561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.3549 15.5796 5.6539 32.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3983 -245.6367 -200.5971 17.2918 -1.3667 10.6034

JOB |

Energies

Energy Value Units
SCF Done: -1520.91722561 Eh
Zero-point correction 0.362890 Eh
Thermal correction to Energy 0.393921 Eh
Thermal correction to Enthalpy 0.394865 Eh
Thermal correction to Gibbs Free Energy 0.296432 Eh
Sum of electronic and zero-point Energies -1520.554336 Eh
Sum of electronic and thermal Energies -1520.523305 Eh
Sum of electronic and thermal Enthalpies -1520.522360 Eh
Sum of electronic and thermal Free Energies -1520.620793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-28.3549 15.5796 5.6539 32.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-285.3983 -245.6367 -200.5971 17.2918 -1.3666 10.6034

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