GENERAL INFO

Title: 000277026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H32N2O2
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: -887.677181241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7571 0.6568 -1.6368 1.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9189 -119.1515 -131.7211 8.7289 -10.0644 2.4470

JOB |

Energies

Energy Value Units
SCF Done: -887.677258853 Eh
Zero-point correction 0.463902 Eh
Thermal correction to Energy 0.488122 Eh
Thermal correction to Enthalpy 0.489066 Eh
Thermal correction to Gibbs Free Energy 0.407632 Eh
Sum of electronic and zero-point Energies -887.213356 Eh
Sum of electronic and thermal Energies -887.189137 Eh
Sum of electronic and thermal Enthalpies -887.188193 Eh
Sum of electronic and thermal Free Energies -887.269627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8012 0.6047 1.6359 1.9193

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1734 -119.3888 -132.2021 -8.3941 -9.9858 -2.5600

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