GENERAL INFO

Title: 000236973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144871
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: -1033.20174015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4783 -0.8173 -1.0319 2.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1778 -133.1353 -131.3630 -8.1130 7.2260 -1.2573

JOB |

Energies

Energy Value Units
SCF Done: -1033.20167889 Eh
Zero-point correction 0.381706 Eh
Thermal correction to Energy 0.405977 Eh
Thermal correction to Enthalpy 0.406921 Eh
Thermal correction to Gibbs Free Energy 0.322312 Eh
Sum of electronic and zero-point Energies -1032.819973 Eh
Sum of electronic and thermal Energies -1032.795702 Eh
Sum of electronic and thermal Enthalpies -1032.794758 Eh
Sum of electronic and thermal Free Energies -1032.879367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4740 -0.2457 1.3000 2.8055

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9208 -131.7803 -133.2817 10.9900 2.3771 1.7572

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