GENERAL INFO

Title: 000042780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29685
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 1 O 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: -755.083444289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6138 -1.2454 -0.9785 2.2611

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5931 -107.1375 -112.2494 -0.0984 2.8158 -0.5996

JOB |

Energies

Energy Value Units
SCF Done: -755.083427933 Eh
Zero-point correction 0.410661 Eh
Thermal correction to Energy 0.432967 Eh
Thermal correction to Enthalpy 0.433912 Eh
Thermal correction to Gibbs Free Energy 0.357556 Eh
Sum of electronic and zero-point Energies -754.672767 Eh
Sum of electronic and thermal Energies -754.650460 Eh
Sum of electronic and thermal Enthalpies -754.649516 Eh
Sum of electronic and thermal Free Energies -754.725872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6250 -1.1809 -1.0383 2.2612

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5009 -107.1639 -112.3743 -0.3208 2.7198 -0.3617

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