GENERAL INFO

Title: 000206634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123944
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: -882.887691630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1620 0.8235 -1.1122 2.5670

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1130 -123.1244 -117.9105 -0.8235 -2.3149 -3.2556

JOB |

Energies

Energy Value Units
SCF Done: -882.887745078 Eh
Zero-point correction 0.374370 Eh
Thermal correction to Energy 0.394824 Eh
Thermal correction to Enthalpy 0.395768 Eh
Thermal correction to Gibbs Free Energy 0.324036 Eh
Sum of electronic and zero-point Energies -882.513375 Eh
Sum of electronic and thermal Energies -882.492921 Eh
Sum of electronic and thermal Enthalpies -882.491977 Eh
Sum of electronic and thermal Free Energies -882.563709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2223 1.2797 -0.0991 2.5663

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4431 -116.4020 -124.1998 0.7067 -2.7330 -1.0953

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