GENERAL INFO

Title: 000231893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -1128.15726036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8191 -2.5782 0.5943 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4916 -138.6220 -135.7714 -3.0588 -3.5107 6.4554

JOB |

Energies

Energy Value Units
SCF Done: -1128.15719647 Eh
Zero-point correction 0.374007 Eh
Thermal correction to Energy 0.396424 Eh
Thermal correction to Enthalpy 0.397368 Eh
Thermal correction to Gibbs Free Energy 0.324324 Eh
Sum of electronic and zero-point Energies -1127.783190 Eh
Sum of electronic and thermal Energies -1127.760773 Eh
Sum of electronic and thermal Enthalpies -1127.759829 Eh
Sum of electronic and thermal Free Energies -1127.832872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7213 -2.6608 0.6776 3.8658

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7607 -138.4137 -136.2035 -2.7747 -3.7021 6.4093

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