GENERAL INFO

Title: 000235142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O5
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: -956.132282065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 2.7378 -0.0655 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1890 -115.0838 -112.8362 0.5034 25.1310 -0.0421

JOB |

Energies

Energy Value Units
SCF Done: -956.132280039 Eh
Zero-point correction 0.361973 Eh
Thermal correction to Energy 0.385765 Eh
Thermal correction to Enthalpy 0.386709 Eh
Thermal correction to Gibbs Free Energy 0.302916 Eh
Sum of electronic and zero-point Energies -955.770307 Eh
Sum of electronic and thermal Energies -955.746515 Eh
Sum of electronic and thermal Enthalpies -955.745571 Eh
Sum of electronic and thermal Free Energies -955.829364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 2.7379 -0.0033 2.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6461 -112.4209 -120.3762 0.0481 18.1334 -0.0061

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