GENERAL INFO

Title: 000176874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 O 4
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: -920.229721359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0355 -0.7218 -0.0796 0.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6341 -115.6225 -120.4338 1.3631 -43.8342 0.1313

JOB |

Energies

Energy Value Units
SCF Done: -920.229707191 Eh
Zero-point correction 0.387094 Eh
Thermal correction to Energy 0.410883 Eh
Thermal correction to Enthalpy 0.411827 Eh
Thermal correction to Gibbs Free Energy 0.326932 Eh
Sum of electronic and zero-point Energies -919.842613 Eh
Sum of electronic and thermal Energies -919.818824 Eh
Sum of electronic and thermal Enthalpies -919.817880 Eh
Sum of electronic and thermal Free Energies -919.902775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0346 -0.0661 0.7232 0.7271

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9652 -120.1054 -115.7030 -44.0501 -0.5037 -0.0685

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