GENERAL INFO

Title: 000283088
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26N2O4
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: -1034.21216873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2142 -0.5292 2.5514 2.8747

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8127 -124.8075 -129.3818 -2.3895 0.5828 6.0790

JOB |

Energies

Energy Value Units
SCF Done: -1034.21218075 Eh
Zero-point correction 0.403987 Eh
Thermal correction to Energy 0.426530 Eh
Thermal correction to Enthalpy 0.427475 Eh
Thermal correction to Gibbs Free Energy 0.353344 Eh
Sum of electronic and zero-point Energies -1033.808194 Eh
Sum of electronic and thermal Energies -1033.785650 Eh
Sum of electronic and thermal Enthalpies -1033.784706 Eh
Sum of electronic and thermal Free Energies -1033.858837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1915 0.4620 2.5751 2.8748

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8869 -124.4523 -129.7913 -2.2881 -0.6885 -5.8715

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