GENERAL INFO

Title: 000248199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H26N4O2
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: -841.296167518 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 -0.0019 0.0014 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3775 -96.6341 -112.1553 34.3930 49.5150 3.5693

JOB |

Energies

Energy Value Units
SCF Done: -841.296113259 Eh
Zero-point correction 0.384062 Eh
Thermal correction to Energy 0.406214 Eh
Thermal correction to Enthalpy 0.407158 Eh
Thermal correction to Gibbs Free Energy 0.327514 Eh
Sum of electronic and zero-point Energies -840.912052 Eh
Sum of electronic and thermal Energies -840.889899 Eh
Sum of electronic and thermal Enthalpies -840.888955 Eh
Sum of electronic and thermal Free Energies -840.968599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0018 0.0015 0.0024

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0089 -96.6937 -113.4679 38.8870 -46.8241 -1.5407

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