GENERAL INFO

Title: 000033431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 31 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: -900.876480817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5840 -1.3259 -0.6471 1.5868

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0530 -123.0958 -134.5694 3.1298 -0.9605 -0.2240

JOB |

Energies

Energy Value Units
SCF Done: -900.876376854 Eh
Zero-point correction 0.457824 Eh
Thermal correction to Energy 0.482152 Eh
Thermal correction to Enthalpy 0.483096 Eh
Thermal correction to Gibbs Free Energy 0.401383 Eh
Sum of electronic and zero-point Energies -900.418553 Eh
Sum of electronic and thermal Energies -900.394225 Eh
Sum of electronic and thermal Enthalpies -900.393281 Eh
Sum of electronic and thermal Free Energies -900.474994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0184 -1.1964 1.0418 1.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6808 -125.6569 -133.4483 0.3618 -0.0737 -2.9994

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