GENERAL INFO

Title: 000044942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28515
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: -920.251948354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -4.0906 -2.1306 4.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7884 -118.5074 -117.9295 -0.0115 -0.0068 -6.8840

JOB |

Energies

Energy Value Units
SCF Done: -920.251928738 Eh
Zero-point correction 0.386683 Eh
Thermal correction to Energy 0.410370 Eh
Thermal correction to Enthalpy 0.411314 Eh
Thermal correction to Gibbs Free Energy 0.330505 Eh
Sum of electronic and zero-point Energies -919.865246 Eh
Sum of electronic and thermal Energies -919.841559 Eh
Sum of electronic and thermal Enthalpies -919.840614 Eh
Sum of electronic and thermal Free Energies -919.921423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 4.0175 2.2662 4.6125

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7878 -118.1196 -118.5649 -0.0018 0.0036 -7.0639

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