GENERAL INFO

Title: 000299093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O4
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: -1033.08341595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3437 0.6719 1.2818 5.5362

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7426 -135.5110 -131.5614 12.4165 1.4938 0.1811

JOB |

Energies

Energy Value Units
SCF Done: -1033.08354036 Eh
Zero-point correction 0.379915 Eh
Thermal correction to Energy 0.403610 Eh
Thermal correction to Enthalpy 0.404554 Eh
Thermal correction to Gibbs Free Energy 0.325254 Eh
Sum of electronic and zero-point Energies -1032.703626 Eh
Sum of electronic and thermal Energies -1032.679931 Eh
Sum of electronic and thermal Enthalpies -1032.678986 Eh
Sum of electronic and thermal Free Energies -1032.758286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4315 0.5528 -0.9185 5.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3759 -136.5444 -131.5264 -13.4379 2.5503 0.1925

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