GENERAL INFO

Title: 000114309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 29 N 5
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: -709.298270838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1086 0.3827 2.9501 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3462 -103.8235 -102.1632 16.1451 7.1418 -5.6210

JOB |

Energies

Energy Value Units
SCF Done: -709.298236485 Eh
Zero-point correction 0.408537 Eh
Thermal correction to Energy 0.430734 Eh
Thermal correction to Enthalpy 0.431678 Eh
Thermal correction to Gibbs Free Energy 0.353248 Eh
Sum of electronic and zero-point Energies -708.889700 Eh
Sum of electronic and thermal Energies -708.867503 Eh
Sum of electronic and thermal Enthalpies -708.866559 Eh
Sum of electronic and thermal Free Energies -708.944988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1158 0.2544 2.9637 2.9768

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2053 -103.4458 -102.8751 15.7329 7.7658 -5.7550

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