GENERAL INFO

Title: 000225114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134858
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H36N2
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: -739.735586454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0810 -0.5243 0.5394 0.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3496 -115.7751 -119.2582 4.3874 -10.3702 0.2201

JOB |

Energies

Energy Value Units
SCF Done: -739.735578246 Eh
Zero-point correction 0.497171 Eh
Thermal correction to Energy 0.522254 Eh
Thermal correction to Enthalpy 0.523198 Eh
Thermal correction to Gibbs Free Energy 0.438048 Eh
Sum of electronic and zero-point Energies -739.238407 Eh
Sum of electronic and thermal Energies -739.213325 Eh
Sum of electronic and thermal Enthalpies -739.212380 Eh
Sum of electronic and thermal Free Energies -739.297530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1037 0.5246 -0.5351 0.7565

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8877 -116.0998 -119.4023 -4.3875 10.2837 0.6508

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