GENERAL INFO

Title: 000299168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188296
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: -882.888638996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0552 -3.1421 -2.0494 4.8381

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6175 -119.0374 -124.1040 -3.5544 -6.8543 0.2993

JOB |

Energies

Energy Value Units
SCF Done: -882.888588453 Eh
Zero-point correction 0.374704 Eh
Thermal correction to Energy 0.395710 Eh
Thermal correction to Enthalpy 0.396654 Eh
Thermal correction to Gibbs Free Energy 0.322656 Eh
Sum of electronic and zero-point Energies -882.513885 Eh
Sum of electronic and thermal Energies -882.492879 Eh
Sum of electronic and thermal Enthalpies -882.491935 Eh
Sum of electronic and thermal Free Energies -882.565932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0506 3.2943 1.8030 4.8384

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0717 -118.6520 -125.0015 5.5960 4.8366 -0.2343

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