GENERAL INFO

Title: 000231402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140113
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: -841.286473491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -0.4645 0.0018 0.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8391 -97.9707 -110.2900 0.0567 34.1308 0.0124

JOB |

Energies

Energy Value Units
SCF Done: -841.286470853 Eh
Zero-point correction 0.383738 Eh
Thermal correction to Energy 0.406834 Eh
Thermal correction to Enthalpy 0.407778 Eh
Thermal correction to Gibbs Free Energy 0.325017 Eh
Sum of electronic and zero-point Energies -840.902733 Eh
Sum of electronic and thermal Energies -840.879637 Eh
Sum of electronic and thermal Enthalpies -840.878692 Eh
Sum of electronic and thermal Free Energies -840.961454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 0.4645 0.0005 0.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4207 -97.9709 -110.7085 0.0231 -34.2785 0.0085

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