GENERAL INFO

Title: 000289917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183010
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: -825.670979471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3903 0.6311 0.4980 0.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0984 -89.8108 -109.1251 1.4638 0.0601 2.9205

JOB |

Energies

Energy Value Units
SCF Done: -825.670956835 Eh
Zero-point correction 0.339838 Eh
Thermal correction to Energy 0.361001 Eh
Thermal correction to Enthalpy 0.361945 Eh
Thermal correction to Gibbs Free Energy 0.287210 Eh
Sum of electronic and zero-point Energies -825.331119 Eh
Sum of electronic and thermal Energies -825.309956 Eh
Sum of electronic and thermal Enthalpies -825.309012 Eh
Sum of electronic and thermal Free Energies -825.383747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5596 0.4488 0.5330 0.8936

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5729 -97.4866 -108.8326 -2.9343 -2.0299 2.4112

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