GENERAL INFO

Title: 000033381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -743.877367412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -2.7345 -0.0780 2.7357

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9578 -103.4698 -105.9058 0.0254 2.9242 -0.3356

JOB |

Energies

Energy Value Units
SCF Done: -743.877324341 Eh
Zero-point correction 0.345217 Eh
Thermal correction to Energy 0.364541 Eh
Thermal correction to Enthalpy 0.365485 Eh
Thermal correction to Gibbs Free Energy 0.296142 Eh
Sum of electronic and zero-point Energies -743.532107 Eh
Sum of electronic and thermal Energies -743.512783 Eh
Sum of electronic and thermal Enthalpies -743.511839 Eh
Sum of electronic and thermal Free Energies -743.581182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0110 -2.7346 0.0861 2.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7864 -103.9795 -106.0791 -0.0493 2.4775 0.3196

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