GENERAL INFO

Title: 000283609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178208
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: -887.716944248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8731 3.4803 1.6819 4.8162

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7214 -122.7811 -124.2938 15.4684 -2.7012 11.6620

JOB |

Energies

Energy Value Units
SCF Done: -887.716836009 Eh
Zero-point correction 0.462639 Eh
Thermal correction to Energy 0.488076 Eh
Thermal correction to Enthalpy 0.489020 Eh
Thermal correction to Gibbs Free Energy 0.401699 Eh
Sum of electronic and zero-point Energies -887.254197 Eh
Sum of electronic and thermal Energies -887.228760 Eh
Sum of electronic and thermal Enthalpies -887.227816 Eh
Sum of electronic and thermal Free Energies -887.315137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6898 -2.3288 -2.0377 4.8156

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3597 -117.7029 -121.5957 -8.7786 4.3502 11.1152

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