GENERAL INFO

Title: 000213169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124972
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H26N2O6
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: -1146.67909892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8044 0.5361 1.1028 8.8893

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6619 -118.9217 -145.7155 -1.4755 -16.7591 -5.7380

JOB |

Energies

Energy Value Units
SCF Done: -1146.67893601 Eh
Zero-point correction 0.403706 Eh
Thermal correction to Energy 0.431317 Eh
Thermal correction to Enthalpy 0.432261 Eh
Thermal correction to Gibbs Free Energy 0.342635 Eh
Sum of electronic and zero-point Energies -1146.275230 Eh
Sum of electronic and thermal Energies -1146.247619 Eh
Sum of electronic and thermal Enthalpies -1146.246675 Eh
Sum of electronic and thermal Free Energies -1146.336301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5247 6.0370 -0.0901 8.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5379 -138.2758 -139.1707 -16.5861 -6.2724 -16.7757

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