GENERAL INFO

Title: 000002968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2221
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 38 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -740.447234866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0046 0.0256 0.0260

Quadrupole moment

XX YY ZZ XY XZ YZ
366.1608 -101.8795 -100.3340 4.7565 -0.2431 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -740.447235614 Eh
Zero-point correction 0.526085 Eh
Thermal correction to Energy 0.550821 Eh
Thermal correction to Enthalpy 0.551765 Eh
Thermal correction to Gibbs Free Energy 0.469476 Eh
Sum of electronic and zero-point Energies -739.921150 Eh
Sum of electronic and thermal Energies -739.896415 Eh
Sum of electronic and thermal Enthalpies -739.895470 Eh
Sum of electronic and thermal Free Energies -739.977760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0012 0.0014 0.0018

Quadrupole moment

XX YY ZZ XY XZ YZ
366.2086 -101.9278 -100.3342 -0.2462 -0.0021 0.0012

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