GENERAL INFO

Title: 000293497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H24N2O2
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: -730.594947509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4023 0.9831 -0.3652 1.1232

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0137 -100.1554 -100.3482 -5.7713 -6.1506 0.3506

JOB |

Energies

Energy Value Units
SCF Done: -730.594899137 Eh
Zero-point correction 0.347700 Eh
Thermal correction to Energy 0.367557 Eh
Thermal correction to Enthalpy 0.368501 Eh
Thermal correction to Gibbs Free Energy 0.295716 Eh
Sum of electronic and zero-point Energies -730.247199 Eh
Sum of electronic and thermal Energies -730.227342 Eh
Sum of electronic and thermal Enthalpies -730.226398 Eh
Sum of electronic and thermal Free Energies -730.299183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3927 1.0115 -0.2897 1.1231

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3573 -100.4216 -100.6948 1.2591 -7.7634 -0.1839

Report data Creative Commons License
This HTML file Creative Commons License