GENERAL INFO

Title: 000038941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24643
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: -641.637858713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7873 0.0229 0.5246 0.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5175 -99.6248 -102.0057 -0.2810 0.8350 -0.0981

JOB |

Energies

Energy Value Units
SCF Done: -641.637874464 Eh
Zero-point correction 0.393406 Eh
Thermal correction to Energy 0.408881 Eh
Thermal correction to Enthalpy 0.409825 Eh
Thermal correction to Gibbs Free Energy 0.350077 Eh
Sum of electronic and zero-point Energies -641.244469 Eh
Sum of electronic and thermal Energies -641.228993 Eh
Sum of electronic and thermal Enthalpies -641.228049 Eh
Sum of electronic and thermal Free Energies -641.287797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7858 -0.0226 -0.5265 0.9462

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6869 -99.6303 -102.0176 0.2564 -0.7715 -0.0289

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