GENERAL INFO

Title: 000128065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 30 N 4 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: -1070.03041034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3362 2.0542 0.0980 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9693 -124.6630 -137.2081 -17.8789 8.9380 0.4166

JOB |

Energies

Energy Value Units
SCF Done: -1070.03030416 Eh
Zero-point correction 0.449491 Eh
Thermal correction to Energy 0.475706 Eh
Thermal correction to Enthalpy 0.476650 Eh
Thermal correction to Gibbs Free Energy 0.390629 Eh
Sum of electronic and zero-point Energies -1069.580813 Eh
Sum of electronic and thermal Energies -1069.554598 Eh
Sum of electronic and thermal Enthalpies -1069.553654 Eh
Sum of electronic and thermal Free Energies -1069.639675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0335 -2.0828 0.0585 2.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4712 -130.0321 -138.3290 19.8514 -10.4586 1.9530

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