GENERAL INFO

Title: 000116369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 34 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: -738.572539914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5780 0.5302 2.2076 3.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4422 -117.7575 -111.3214 4.0823 21.9677 -3.9806

JOB |

Energies

Energy Value Units
SCF Done: -738.572565015 Eh
Zero-point correction 0.475357 Eh
Thermal correction to Energy 0.499830 Eh
Thermal correction to Enthalpy 0.500774 Eh
Thermal correction to Gibbs Free Energy 0.415850 Eh
Sum of electronic and zero-point Energies -738.097208 Eh
Sum of electronic and thermal Energies -738.072735 Eh
Sum of electronic and thermal Enthalpies -738.071791 Eh
Sum of electronic and thermal Free Energies -738.156715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5791 0.3215 -2.2462 3.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1063 -114.1182 -114.9761 4.2965 -22.2002 -5.1475

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