GENERAL INFO

Title: 000040431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 1
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: -641.648565490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1720 -0.3825 -0.9982 1.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9871 -101.2451 -101.0110 2.1753 6.1560 -1.9217

JOB |

Energies

Energy Value Units
SCF Done: -641.648556952 Eh
Zero-point correction 0.393602 Eh
Thermal correction to Energy 0.409402 Eh
Thermal correction to Enthalpy 0.410347 Eh
Thermal correction to Gibbs Free Energy 0.349992 Eh
Sum of electronic and zero-point Energies -641.254955 Eh
Sum of electronic and thermal Energies -641.239155 Eh
Sum of electronic and thermal Enthalpies -641.238210 Eh
Sum of electronic and thermal Free Energies -641.298564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1676 0.3756 1.0016 1.0828

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8908 -101.2277 -101.1124 -2.0828 -6.0524 -1.9464

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