GENERAL INFO

Title: 000213181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2O4
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: -1038.00018339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7600 -2.5770 0.4905 3.8078

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2703 -134.0730 -132.7463 15.1753 4.5162 2.7870

JOB |

Energies

Energy Value Units
SCF Done: -1038.00015318 Eh
Zero-point correction 0.469497 Eh
Thermal correction to Energy 0.497254 Eh
Thermal correction to Enthalpy 0.498198 Eh
Thermal correction to Gibbs Free Energy 0.407000 Eh
Sum of electronic and zero-point Energies -1037.530656 Eh
Sum of electronic and thermal Energies -1037.502899 Eh
Sum of electronic and thermal Enthalpies -1037.501955 Eh
Sum of electronic and thermal Free Energies -1037.593154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6030 2.6908 -0.6951 3.8077

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6954 -132.2407 -133.0590 -14.5380 -3.2542 2.5812

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