GENERAL INFO

Title: 000211613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126046
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: -807.708542602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9697 4.2256 -0.1121 4.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0587 -127.0908 -107.5895 -4.2934 3.0829 -0.8148

JOB |

Energies

Energy Value Units
SCF Done: -807.708527357 Eh
Zero-point correction 0.369172 Eh
Thermal correction to Energy 0.389606 Eh
Thermal correction to Enthalpy 0.390550 Eh
Thermal correction to Gibbs Free Energy 0.316173 Eh
Sum of electronic and zero-point Energies -807.339356 Eh
Sum of electronic and thermal Energies -807.318922 Eh
Sum of electronic and thermal Enthalpies -807.317978 Eh
Sum of electronic and thermal Free Energies -807.392354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1115 -3.2065 2.6999 4.3367

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1935 -117.8230 -115.8866 0.1692 -3.8485 7.8978

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