GENERAL INFO

Title: 000002583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176
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: -958.041685622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4764 -1.4054 1.5312 4.9354

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3858 -129.6213 -125.9684 17.0032 -12.9036 -4.0621

JOB |

Energies

Energy Value Units
SCF Done: -958.041614696 Eh
Zero-point correction 0.378314 Eh
Thermal correction to Energy 0.400392 Eh
Thermal correction to Enthalpy 0.401336 Eh
Thermal correction to Gibbs Free Energy 0.324717 Eh
Sum of electronic and zero-point Energies -957.663301 Eh
Sum of electronic and thermal Energies -957.641223 Eh
Sum of electronic and thermal Enthalpies -957.640279 Eh
Sum of electronic and thermal Free Energies -957.716898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2573 -2.0012 1.4918 4.9351

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7017 -133.4946 -126.4685 17.4917 -12.7870 -2.6022

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