GENERAL INFO

Title: 000212911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22N2O4
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: -917.787365904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6950 1.0220 1.1466 1.6859

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3713 -111.4659 -111.4950 -8.5685 12.6969 -3.9471

JOB |

Energies

Energy Value Units
SCF Done: -917.787273746 Eh
Zero-point correction 0.340212 Eh
Thermal correction to Energy 0.361938 Eh
Thermal correction to Enthalpy 0.362882 Eh
Thermal correction to Gibbs Free Energy 0.286662 Eh
Sum of electronic and zero-point Energies -917.447062 Eh
Sum of electronic and thermal Energies -917.425336 Eh
Sum of electronic and thermal Enthalpies -917.424392 Eh
Sum of electronic and thermal Free Energies -917.500611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1893 -0.6748 -1.5329 1.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5392 -122.8772 -117.3084 7.0116 2.0353 6.5881

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