GENERAL INFO

Title: 000115445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108845
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 3 O 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: -827.333868753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4589 -2.1074 -2.0802 3.8490

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1783 -120.0406 -118.4955 -8.7259 -15.1410 -3.4384

JOB |

Energies

Energy Value Units
SCF Done: -827.333866492 Eh
Zero-point correction 0.426068 Eh
Thermal correction to Energy 0.447466 Eh
Thermal correction to Enthalpy 0.448410 Eh
Thermal correction to Gibbs Free Energy 0.373134 Eh
Sum of electronic and zero-point Energies -826.907799 Eh
Sum of electronic and thermal Energies -826.886401 Eh
Sum of electronic and thermal Enthalpies -826.885456 Eh
Sum of electronic and thermal Free Energies -826.960733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4762 -2.1299 -2.0358 3.8487

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4297 -119.6083 -118.6011 -9.1250 -15.0204 -2.9952

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