GENERAL INFO

Title: 000120892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92844
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: -1033.15820654 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5182 3.0373 0.9839 3.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8156 -131.9614 -130.4698 -9.2953 3.9811 -1.2006

JOB |

Energies

Energy Value Units
SCF Done: -1033.15820141 Eh
Zero-point correction 0.382869 Eh
Thermal correction to Energy 0.406433 Eh
Thermal correction to Enthalpy 0.407377 Eh
Thermal correction to Gibbs Free Energy 0.328689 Eh
Sum of electronic and zero-point Energies -1032.775333 Eh
Sum of electronic and thermal Energies -1032.751768 Eh
Sum of electronic and thermal Enthalpies -1032.750824 Eh
Sum of electronic and thermal Free Energies -1032.829512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5596 3.0460 0.8871 3.5352

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1806 -132.0974 -129.9807 -8.8459 4.8859 -1.0970

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