GENERAL INFO

Title: 000038749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1038.61484868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9058 5.3675 3.6126 7.0926

Quadrupole moment

XX YY ZZ XY XZ YZ
233.9457 -113.4959 -110.6036 -9.1964 19.5013 0.2798

JOB |

Energies

Energy Value Units
SCF Done: -1038.61483294 Eh
Zero-point correction 0.497846 Eh
Thermal correction to Energy 0.524541 Eh
Thermal correction to Enthalpy 0.525485 Eh
Thermal correction to Gibbs Free Energy 0.438371 Eh
Sum of electronic and zero-point Energies -1038.116987 Eh
Sum of electronic and thermal Energies -1038.090292 Eh
Sum of electronic and thermal Enthalpies -1038.089348 Eh
Sum of electronic and thermal Free Energies -1038.176462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3198 -5.6774 0.5711 6.6016

Quadrupole moment

XX YY ZZ XY XZ YZ
235.2562 -111.9521 -114.1552 7.8668 5.3447 -2.2519

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