GENERAL INFO

Title: 000117223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 N 2 O 4
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: -920.252948279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4951 2.6556 2.8558 3.9311

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3745 -115.2707 -120.0696 -13.8857 -5.5076 6.7249

JOB |

Energies

Energy Value Units
SCF Done: -920.252934858 Eh
Zero-point correction 0.386031 Eh
Thermal correction to Energy 0.409568 Eh
Thermal correction to Enthalpy 0.410512 Eh
Thermal correction to Gibbs Free Energy 0.331345 Eh
Sum of electronic and zero-point Energies -919.866904 Eh
Sum of electronic and thermal Energies -919.843367 Eh
Sum of electronic and thermal Enthalpies -919.842423 Eh
Sum of electronic and thermal Free Energies -919.921590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 3.1281 2.3813 3.9314

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7939 -117.9838 -121.7808 -10.8854 -5.4740 5.5298

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