GENERAL INFO

Title: 000117213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89689
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: -920.257480483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8414 0.2085 -0.1165 0.8746

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1236 -106.0659 -123.7931 0.9765 18.6931 1.0584

JOB |

Energies

Energy Value Units
SCF Done: -920.257415300 Eh
Zero-point correction 0.386309 Eh
Thermal correction to Energy 0.409295 Eh
Thermal correction to Enthalpy 0.410240 Eh
Thermal correction to Gibbs Free Energy 0.330250 Eh
Sum of electronic and zero-point Energies -919.871106 Eh
Sum of electronic and thermal Energies -919.848120 Eh
Sum of electronic and thermal Enthalpies -919.847176 Eh
Sum of electronic and thermal Free Energies -919.927165 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8329 0.2221 0.1468 0.8744

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9436 -106.0403 -125.0961 -1.0044 18.1090 -1.2677

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