GENERAL INFO

Title: 000273109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170762
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N2O2
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: -731.802582807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3818 1.1324 2.2775 2.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5220 -96.7527 -101.1814 7.5515 -3.8843 -5.0840

JOB |

Energies

Energy Value Units
SCF Done: -731.802593881 Eh
Zero-point correction 0.373635 Eh
Thermal correction to Energy 0.393062 Eh
Thermal correction to Enthalpy 0.394006 Eh
Thermal correction to Gibbs Free Energy 0.325173 Eh
Sum of electronic and zero-point Energies -731.428959 Eh
Sum of electronic and thermal Energies -731.409532 Eh
Sum of electronic and thermal Enthalpies -731.408588 Eh
Sum of electronic and thermal Free Energies -731.477421 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3987 0.9825 2.3431 2.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5512 -96.1026 -101.8918 7.8032 -3.2089 -4.7884

Report data Creative Commons License
This HTML file Creative Commons License