GENERAL INFO

Title: 000058462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 29 N 3 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: -864.469368927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7765 -0.9044 2.4962 4.6163

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7687 -108.8102 -116.5275 -4.0194 15.3498 -4.0778

JOB |

Energies

Energy Value Units
SCF Done: -864.469363315 Eh
Zero-point correction 0.421507 Eh
Thermal correction to Energy 0.445730 Eh
Thermal correction to Enthalpy 0.446674 Eh
Thermal correction to Gibbs Free Energy 0.362108 Eh
Sum of electronic and zero-point Energies -864.047856 Eh
Sum of electronic and thermal Energies -864.023634 Eh
Sum of electronic and thermal Enthalpies -864.022689 Eh
Sum of electronic and thermal Free Energies -864.107255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7993 -0.7335 2.5176 4.6164

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0131 -109.2592 -116.3526 -3.2037 16.0126 -3.8806

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