GENERAL INFO

Title: 000221998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130306
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H23NO4
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: -825.578757818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4861 2.4286 -4.8888 5.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6802 -109.1422 -107.2024 -5.7533 14.8401 -0.2007

JOB |

Energies

Energy Value Units
SCF Done: -825.578749473 Eh
Zero-point correction 0.341940 Eh
Thermal correction to Energy 0.361560 Eh
Thermal correction to Enthalpy 0.362504 Eh
Thermal correction to Gibbs Free Energy 0.290657 Eh
Sum of electronic and zero-point Energies -825.236809 Eh
Sum of electronic and thermal Energies -825.217189 Eh
Sum of electronic and thermal Enthalpies -825.216245 Eh
Sum of electronic and thermal Free Energies -825.288093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4973 -2.8594 -4.6488 5.4804

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5823 -109.2072 -107.3404 -7.1374 -14.5338 0.2249

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