GENERAL INFO

Title: 000213306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124880
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: -882.866808856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8885 -0.6131 3.5222 4.0433

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2943 -114.1702 -119.8742 -5.8355 -2.8492 3.0241

JOB |

Energies

Energy Value Units
SCF Done: -882.866678456 Eh
Zero-point correction 0.375123 Eh
Thermal correction to Energy 0.395246 Eh
Thermal correction to Enthalpy 0.396190 Eh
Thermal correction to Gibbs Free Energy 0.324803 Eh
Sum of electronic and zero-point Energies -882.491555 Eh
Sum of electronic and thermal Energies -882.471432 Eh
Sum of electronic and thermal Enthalpies -882.470488 Eh
Sum of electronic and thermal Free Energies -882.541876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0938 0.5692 -3.4116 4.0431

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4141 -113.0912 -121.3578 6.5935 -1.7767 0.0147

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