GENERAL INFO

Title: 000203225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1033.19843618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0509 -2.0718 -0.2992 4.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2204 -124.5570 -133.2974 13.9063 -5.5687 1.6125

JOB |

Energies

Energy Value Units
SCF Done: -1033.19843287 Eh
Zero-point correction 0.380533 Eh
Thermal correction to Energy 0.404263 Eh
Thermal correction to Enthalpy 0.405207 Eh
Thermal correction to Gibbs Free Energy 0.323613 Eh
Sum of electronic and zero-point Energies -1032.817900 Eh
Sum of electronic and thermal Energies -1032.794170 Eh
Sum of electronic and thermal Enthalpies -1032.793226 Eh
Sum of electronic and thermal Free Energies -1032.874819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1276 1.7775 -0.7707 4.5596

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8466 -126.2281 -132.0961 15.2840 2.0882 -3.6865

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