GENERAL INFO

Title: 000205886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24N2O
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: -807.739647886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0109 -1.1046 1.6858 3.6232

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8084 -104.9676 -118.5331 10.4498 -4.4325 0.1071

JOB |

Energies

Energy Value Units
SCF Done: -807.739680053 Eh
Zero-point correction 0.372171 Eh
Thermal correction to Energy 0.391286 Eh
Thermal correction to Enthalpy 0.392230 Eh
Thermal correction to Gibbs Free Energy 0.320634 Eh
Sum of electronic and zero-point Energies -807.367509 Eh
Sum of electronic and thermal Energies -807.348394 Eh
Sum of electronic and thermal Enthalpies -807.347450 Eh
Sum of electronic and thermal Free Energies -807.419046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9808 1.2086 1.6680 3.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3962 -105.3864 -118.5812 11.0774 4.0042 -0.5777

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