GENERAL INFO

Title: 000268148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30N2O4
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: -1036.74558148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0001 0.0004 0.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8793 -139.1057 -132.0814 -8.8200 5.7144 3.3831

JOB |

Energies

Energy Value Units
SCF Done: -1036.74552847 Eh
Zero-point correction 0.446139 Eh
Thermal correction to Energy 0.470395 Eh
Thermal correction to Enthalpy 0.471339 Eh
Thermal correction to Gibbs Free Energy 0.392824 Eh
Sum of electronic and zero-point Energies -1036.299390 Eh
Sum of electronic and thermal Energies -1036.275133 Eh
Sum of electronic and thermal Enthalpies -1036.274189 Eh
Sum of electronic and thermal Free Energies -1036.352704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0001 -0.0004 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5764 -139.7878 -131.7028 8.1905 5.7082 -3.1777

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