GENERAL INFO

Title: 000041585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27328
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: -958.038990160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7521 4.1756 -0.9778 4.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7310 -120.9432 -128.4815 -8.1851 0.2260 0.3721

JOB |

Energies

Energy Value Units
SCF Done: -958.038947674 Eh
Zero-point correction 0.380904 Eh
Thermal correction to Energy 0.402225 Eh
Thermal correction to Enthalpy 0.403169 Eh
Thermal correction to Gibbs Free Energy 0.327508 Eh
Sum of electronic and zero-point Energies -957.658044 Eh
Sum of electronic and thermal Energies -957.636723 Eh
Sum of electronic and thermal Enthalpies -957.635778 Eh
Sum of electronic and thermal Free Energies -957.711440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8471 4.1991 0.7806 4.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1009 -121.8452 -128.5326 8.3486 -0.2668 -1.0841

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