GENERAL INFO

Title: 000048607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1034.28700796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.7662 0.0014 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0649 -134.0185 -134.3340 -0.0027 19.2268 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -1034.28705705 Eh
Zero-point correction 0.404780 Eh
Thermal correction to Energy 0.427495 Eh
Thermal correction to Enthalpy 0.428439 Eh
Thermal correction to Gibbs Free Energy 0.347866 Eh
Sum of electronic and zero-point Energies -1033.882277 Eh
Sum of electronic and thermal Energies -1033.859562 Eh
Sum of electronic and thermal Enthalpies -1033.858618 Eh
Sum of electronic and thermal Free Energies -1033.939191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 2.7662 -0.0029 2.7662

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1051 -134.2270 -135.2934 0.0294 18.5616 0.0046

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