GENERAL INFO

Title: 000231947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23NO4
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: -977.868349125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4055 0.2908 -0.2812 0.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1195 -122.0937 -127.2348 19.5859 1.5327 1.9888

JOB |

Energies

Energy Value Units
SCF Done: -977.868344619 Eh
Zero-point correction 0.367454 Eh
Thermal correction to Energy 0.388874 Eh
Thermal correction to Enthalpy 0.389818 Eh
Thermal correction to Gibbs Free Energy 0.313838 Eh
Sum of electronic and zero-point Energies -977.500891 Eh
Sum of electronic and thermal Energies -977.479471 Eh
Sum of electronic and thermal Enthalpies -977.478527 Eh
Sum of electronic and thermal Free Energies -977.554507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3996 -0.2972 -0.2831 0.5728

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7627 -122.5885 -127.2296 19.7627 -1.5298 -2.2077

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