GENERAL INFO

Title: 000054484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34766
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: -958.028542070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1631 -4.5739 0.1865 4.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2490 -118.5030 -128.7850 -3.6877 6.3260 -5.5642

JOB |

Energies

Energy Value Units
SCF Done: -958.028521608 Eh
Zero-point correction 0.379617 Eh
Thermal correction to Energy 0.401598 Eh
Thermal correction to Enthalpy 0.402542 Eh
Thermal correction to Gibbs Free Energy 0.324433 Eh
Sum of electronic and zero-point Energies -957.648904 Eh
Sum of electronic and thermal Energies -957.626924 Eh
Sum of electronic and thermal Enthalpies -957.625980 Eh
Sum of electronic and thermal Free Energies -957.704088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1971 4.5748 -0.1220 4.5807

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2436 -119.0632 -129.0584 4.5655 -6.0070 -5.4622

Report data Creative Commons License
This HTML file Creative Commons License