GENERAL INFO

Title: 000282056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191559
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: -825.697697620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1864 -0.1172 0.6760 0.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5380 -95.1613 -110.3526 2.1506 6.4908 3.0320

JOB |

Energies

Energy Value Units
SCF Done: -825.697755144 Eh
Zero-point correction 0.338591 Eh
Thermal correction to Energy 0.360333 Eh
Thermal correction to Enthalpy 0.361277 Eh
Thermal correction to Gibbs Free Energy 0.287142 Eh
Sum of electronic and zero-point Energies -825.359164 Eh
Sum of electronic and thermal Energies -825.337422 Eh
Sum of electronic and thermal Enthalpies -825.336478 Eh
Sum of electronic and thermal Free Energies -825.410613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1934 -0.0947 0.6776 0.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9703 -95.2291 -110.9093 2.2566 6.1067 1.7402

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