GENERAL INFO

Title: 000211188
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126493
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: -882.756710096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3020 2.7420 -3.1677 4.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6570 -113.3033 -134.1424 -9.3893 0.5856 8.2834

JOB |

Energies

Energy Value Units
SCF Done: -882.756775438 Eh
Zero-point correction 0.370843 Eh
Thermal correction to Energy 0.392379 Eh
Thermal correction to Enthalpy 0.393323 Eh
Thermal correction to Gibbs Free Energy 0.319331 Eh
Sum of electronic and zero-point Energies -882.385933 Eh
Sum of electronic and thermal Energies -882.364396 Eh
Sum of electronic and thermal Enthalpies -882.363452 Eh
Sum of electronic and thermal Free Energies -882.437445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1919 -3.1361 2.7879 4.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7996 -132.9263 -114.3603 -0.1888 9.3201 8.0255

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