GENERAL INFO

Title: 000205870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124502
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O2
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: -808.000142843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2972 -122.4319 -108.7967 -22.8454 2.7286 1.0669

JOB |

Energies

Energy Value Units
SCF Done: -808.000133383 Eh
Zero-point correction 0.385493 Eh
Thermal correction to Energy 0.406445 Eh
Thermal correction to Enthalpy 0.407389 Eh
Thermal correction to Gibbs Free Energy 0.331723 Eh
Sum of electronic and zero-point Energies -807.614640 Eh
Sum of electronic and thermal Energies -807.593689 Eh
Sum of electronic and thermal Enthalpies -807.592744 Eh
Sum of electronic and thermal Free Energies -807.668410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0001 0.0001

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9209 -122.8753 -108.7298 22.8714 -2.0888 0.6204

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