GENERAL INFO

Title: 000078002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -696.918803860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5673 1.4243 -1.7751 5.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8747 -107.8500 -105.4535 6.1658 -14.1413 3.8829

JOB |

Energies

Energy Value Units
SCF Done: -696.918735371 Eh
Zero-point correction 0.403437 Eh
Thermal correction to Energy 0.423341 Eh
Thermal correction to Enthalpy 0.424285 Eh
Thermal correction to Gibbs Free Energy 0.349558 Eh
Sum of electronic and zero-point Energies -696.515298 Eh
Sum of electronic and thermal Energies -696.495394 Eh
Sum of electronic and thermal Enthalpies -696.494450 Eh
Sum of electronic and thermal Free Energies -696.569177 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5676 -1.1335 -1.9732 5.1030

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8466 -106.5690 -106.6853 4.5571 15.3042 -4.1999

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