GENERAL INFO

Title: 000057885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35687
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: -958.029625699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4061 4.3371 -1.0745 6.2752

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2214 -129.8720 -133.2854 3.3820 -8.2193 -4.4730

JOB |

Energies

Energy Value Units
SCF Done: -958.029591934 Eh
Zero-point correction 0.379239 Eh
Thermal correction to Energy 0.401478 Eh
Thermal correction to Enthalpy 0.402422 Eh
Thermal correction to Gibbs Free Energy 0.322167 Eh
Sum of electronic and zero-point Energies -957.650353 Eh
Sum of electronic and thermal Energies -957.628114 Eh
Sum of electronic and thermal Enthalpies -957.627170 Eh
Sum of electronic and thermal Free Energies -957.707425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4354 4.1980 1.4447 6.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4401 -131.0394 -132.8028 -2.7406 -7.1243 4.4021

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