GENERAL INFO

Title: 000002576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 N 2 O 4
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: -881.009688899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6296 -0.2380 0.0779 0.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7957 -99.6267 -117.4496 1.5483 -15.8765 9.0814

JOB |

Energies

Energy Value Units
SCF Done: -881.009684478 Eh
Zero-point correction 0.357520 Eh
Thermal correction to Energy 0.379294 Eh
Thermal correction to Enthalpy 0.380238 Eh
Thermal correction to Gibbs Free Energy 0.303637 Eh
Sum of electronic and zero-point Energies -880.652164 Eh
Sum of electronic and thermal Energies -880.630390 Eh
Sum of electronic and thermal Enthalpies -880.629446 Eh
Sum of electronic and thermal Free Energies -880.706047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5743 0.3429 0.1067 0.6773

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4682 -99.4460 -119.0307 0.8892 13.5362 -11.1556

Report data Creative Commons License
This HTML file Creative Commons License