GENERAL INFO

Title: 000052577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -657.617929945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1936 -0.1866 -0.8786 0.9188

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0978 -100.8302 -98.7347 -2.1947 2.5336 -1.0754

JOB |

Energies

Energy Value Units
SCF Done: -657.617948851 Eh
Zero-point correction 0.376965 Eh
Thermal correction to Energy 0.394656 Eh
Thermal correction to Enthalpy 0.395600 Eh
Thermal correction to Gibbs Free Energy 0.329246 Eh
Sum of electronic and zero-point Energies -657.240984 Eh
Sum of electronic and thermal Energies -657.223293 Eh
Sum of electronic and thermal Enthalpies -657.222349 Eh
Sum of electronic and thermal Free Energies -657.288703 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1842 -0.8745 -0.2123 0.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0268 -100.0602 -99.5935 1.1841 3.0692 1.4267

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