GENERAL INFO

Title: 000213174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O6
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: -1107.41770743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6999 5.1962 -0.1068 8.4794

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3532 -133.6309 -136.9951 21.1597 -16.6001 3.6268

JOB |

Energies

Energy Value Units
SCF Done: -1107.41766886 Eh
Zero-point correction 0.375578 Eh
Thermal correction to Energy 0.400827 Eh
Thermal correction to Enthalpy 0.401772 Eh
Thermal correction to Gibbs Free Energy 0.319050 Eh
Sum of electronic and zero-point Energies -1107.042091 Eh
Sum of electronic and thermal Energies -1107.016842 Eh
Sum of electronic and thermal Enthalpies -1107.015897 Eh
Sum of electronic and thermal Free Energies -1107.098619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8898 -7.5323 0.2140 8.4801

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0813 -136.1510 -136.2717 18.5795 0.4811 18.3882

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