GENERAL INFO

Title: 000036006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24065
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: -641.640206385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6611 -0.1238 -0.5346 0.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8692 -99.7491 -101.9086 0.0303 -0.9591 -0.6699

JOB |

Energies

Energy Value Units
SCF Done: -641.640405884 Eh
Zero-point correction 0.392901 Eh
Thermal correction to Energy 0.408483 Eh
Thermal correction to Enthalpy 0.409427 Eh
Thermal correction to Gibbs Free Energy 0.349076 Eh
Sum of electronic and zero-point Energies -641.247505 Eh
Sum of electronic and thermal Energies -641.231923 Eh
Sum of electronic and thermal Enthalpies -641.230978 Eh
Sum of electronic and thermal Free Energies -641.291330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6623 -0.0575 -0.5454 0.8599

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9973 -99.6070 -102.0724 0.1189 -0.8753 -0.3259

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