GENERAL INFO

Title: 000056562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 N 2 O 3
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: -958.011918606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5638 -0.8943 0.1589 2.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4407 -119.5378 -125.9519 1.4681 -1.5784 1.3943

JOB |

Energies

Energy Value Units
SCF Done: -958.011975677 Eh
Zero-point correction 0.379070 Eh
Thermal correction to Energy 0.400622 Eh
Thermal correction to Enthalpy 0.401567 Eh
Thermal correction to Gibbs Free Energy 0.326053 Eh
Sum of electronic and zero-point Energies -957.632905 Eh
Sum of electronic and thermal Energies -957.611353 Eh
Sum of electronic and thermal Enthalpies -957.610409 Eh
Sum of electronic and thermal Free Energies -957.685923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4886 1.0929 -0.0989 2.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0268 -119.1294 -126.1092 -0.9362 1.6656 1.2363

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