GENERAL INFO

Title: 000272223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171428
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: -882.937307572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0021 -2.0423 2.0423

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0261 -131.1829 -121.9403 23.2480 0.0242 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -882.937290472 Eh
Zero-point correction 0.373577 Eh
Thermal correction to Energy 0.395673 Eh
Thermal correction to Enthalpy 0.396617 Eh
Thermal correction to Gibbs Free Energy 0.319299 Eh
Sum of electronic and zero-point Energies -882.563713 Eh
Sum of electronic and thermal Energies -882.541617 Eh
Sum of electronic and thermal Enthalpies -882.540673 Eh
Sum of electronic and thermal Free Energies -882.617991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0000 -2.0422 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2590 -131.9501 -122.3772 22.6476 -0.0005 0.0006

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