GENERAL INFO

Title: 000046730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -734.425742345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.6321 -1.8470 0.2686 15.7431

Quadrupole moment

XX YY ZZ XY XZ YZ
13.5579 -71.5903 -87.3821 12.3998 -2.4032 -2.1600

JOB |

Energies

Energy Value Units
SCF Done: -734.425725678 Eh
Zero-point correction 0.418209 Eh
Thermal correction to Energy 0.437097 Eh
Thermal correction to Enthalpy 0.438041 Eh
Thermal correction to Gibbs Free Energy 0.371459 Eh
Sum of electronic and zero-point Energies -734.007517 Eh
Sum of electronic and thermal Energies -733.988629 Eh
Sum of electronic and thermal Enthalpies -733.987684 Eh
Sum of electronic and thermal Free Energies -734.054267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7808 1.9978 -0.3850 12.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
6.0280 -72.3340 -87.4714 11.1635 0.3007 -1.6761

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