GENERAL INFO

Title: 000109461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 N 2
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: -581.563100542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3495 1.9317 -1.4221 2.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.2671 -94.4574 -87.5404 4.3745 -2.2956 2.5329

JOB |

Energies

Energy Value Units
SCF Done: -581.563131854 Eh
Zero-point correction 0.365841 Eh
Thermal correction to Energy 0.382484 Eh
Thermal correction to Enthalpy 0.383428 Eh
Thermal correction to Gibbs Free Energy 0.321800 Eh
Sum of electronic and zero-point Energies -581.197291 Eh
Sum of electronic and thermal Energies -581.180648 Eh
Sum of electronic and thermal Enthalpies -581.179703 Eh
Sum of electronic and thermal Free Energies -581.241332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2637 2.4212 -0.3402 2.7523

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8383 -95.4775 -86.9466 4.6867 0.0255 -1.5197

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