GENERAL INFO

Title: 000286087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O2
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: -882.848011346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0003 -0.0565 0.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7945 -129.4060 -119.0441 9.4128 -0.0055 0.0068

JOB |

Energies

Energy Value Units
SCF Done: -882.847981702 Eh
Zero-point correction 0.377974 Eh
Thermal correction to Energy 0.397212 Eh
Thermal correction to Enthalpy 0.398156 Eh
Thermal correction to Gibbs Free Energy 0.328370 Eh
Sum of electronic and zero-point Energies -882.470007 Eh
Sum of electronic and thermal Energies -882.450770 Eh
Sum of electronic and thermal Enthalpies -882.449826 Eh
Sum of electronic and thermal Free Energies -882.519612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0565 -0.0003 0.0565

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0813 -119.0388 -129.1191 0.0086 9.9380 -0.0107

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