GENERAL INFO

Title: 000237727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144293
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: -882.897047055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7529 2.7212 -0.8093 3.3366

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1649 -130.8619 -113.5309 -6.4350 7.1704 7.6144

JOB |

Energies

Energy Value Units
SCF Done: -882.896954010 Eh
Zero-point correction 0.373892 Eh
Thermal correction to Energy 0.394665 Eh
Thermal correction to Enthalpy 0.395609 Eh
Thermal correction to Gibbs Free Energy 0.323515 Eh
Sum of electronic and zero-point Energies -882.523062 Eh
Sum of electronic and thermal Energies -882.502289 Eh
Sum of electronic and thermal Enthalpies -882.501345 Eh
Sum of electronic and thermal Free Energies -882.573439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0965 1.3426 -2.2218 3.3368

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8268 -116.7855 -124.7672 9.3081 -5.3587 8.9794

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