GENERAL INFO

Title: 000212914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26N2O4
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: -920.261643194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9934 0.3342 -0.0542 1.0495

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3907 -109.4592 -117.9417 0.4067 3.3495 -8.8451

JOB |

Energies

Energy Value Units
SCF Done: -920.261528126 Eh
Zero-point correction 0.386186 Eh
Thermal correction to Energy 0.409814 Eh
Thermal correction to Enthalpy 0.410758 Eh
Thermal correction to Gibbs Free Energy 0.331108 Eh
Sum of electronic and zero-point Energies -919.875343 Eh
Sum of electronic and thermal Energies -919.851714 Eh
Sum of electronic and thermal Enthalpies -919.850770 Eh
Sum of electronic and thermal Free Energies -919.930420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0399 0.1129 0.0841 1.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1723 -104.2982 -122.9969 0.2995 1.0049 -4.4247

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