GENERAL INFO

Title: 000107830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 26 N 4 O 6
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: -1217.88025569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0028 1.6253 0.0168 1.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4749 -135.2621 -136.1353 -0.8959 4.2245 1.0321

JOB |

Energies

Energy Value Units
SCF Done: -1217.88016505 Eh
Zero-point correction 0.410897 Eh
Thermal correction to Energy 0.436814 Eh
Thermal correction to Enthalpy 0.437758 Eh
Thermal correction to Gibbs Free Energy 0.352731 Eh
Sum of electronic and zero-point Energies -1217.469268 Eh
Sum of electronic and thermal Energies -1217.443351 Eh
Sum of electronic and thermal Enthalpies -1217.442407 Eh
Sum of electronic and thermal Free Energies -1217.527434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1727 1.6085 0.1602 1.6256

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8441 -135.6552 -136.3687 -1.0561 3.9614 1.4571

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