GENERAL INFO

Title: 000267447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O6
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: -1069.36354269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2696 0.1236 -0.0694 2.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7477 -123.1161 -133.8786 4.0588 0.4687 8.1290

JOB |

Energies

Energy Value Units
SCF Done: -1069.36352054 Eh
Zero-point correction 0.370143 Eh
Thermal correction to Energy 0.395425 Eh
Thermal correction to Enthalpy 0.396369 Eh
Thermal correction to Gibbs Free Energy 0.314382 Eh
Sum of electronic and zero-point Energies -1068.993378 Eh
Sum of electronic and thermal Energies -1068.968096 Eh
Sum of electronic and thermal Enthalpies -1068.967152 Eh
Sum of electronic and thermal Free Energies -1069.049139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2673 0.1727 0.0304 2.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9947 -122.7981 -133.9728 -4.4914 0.6880 -8.1220

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