GENERAL INFO

Title: 000033426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 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: -783.121042154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0196 2.0706 0.2018 2.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9478 -105.2778 -112.6274 -0.1685 -0.2984 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -783.121042020 Eh
Zero-point correction 0.373866 Eh
Thermal correction to Energy 0.393801 Eh
Thermal correction to Enthalpy 0.394745 Eh
Thermal correction to Gibbs Free Energy 0.324470 Eh
Sum of electronic and zero-point Energies -782.747176 Eh
Sum of electronic and thermal Energies -782.727241 Eh
Sum of electronic and thermal Enthalpies -782.726297 Eh
Sum of electronic and thermal Free Energies -782.796572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -2.0692 0.2173 2.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9496 -105.1898 -112.6258 -0.2858 0.1804 -0.6632

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