GENERAL INFO

Title: 000276558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174672
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO5
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: -1053.02328859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2378 0.5483 -3.1596 7.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6521 -122.3932 -133.9193 -2.2146 4.4754 5.5880

JOB |

Energies

Energy Value Units
SCF Done: -1053.02318724 Eh
Zero-point correction 0.367408 Eh
Thermal correction to Energy 0.391200 Eh
Thermal correction to Enthalpy 0.392144 Eh
Thermal correction to Gibbs Free Energy 0.311906 Eh
Sum of electronic and zero-point Energies -1052.655779 Eh
Sum of electronic and thermal Energies -1052.631987 Eh
Sum of electronic and thermal Enthalpies -1052.631043 Eh
Sum of electronic and thermal Free Energies -1052.711281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1386 0.1944 -3.4172 7.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4078 -120.5618 -135.6880 -1.2970 -5.8666 -2.4749

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