GENERAL INFO

Title: 000285073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178319
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: -882.845945828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0965 -4.5343 0.6096 4.7047

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0810 -123.4233 -117.7755 -7.2260 1.4788 -0.3721

JOB |

Energies

Energy Value Units
SCF Done: -882.845923096 Eh
Zero-point correction 0.374248 Eh
Thermal correction to Energy 0.395206 Eh
Thermal correction to Enthalpy 0.396151 Eh
Thermal correction to Gibbs Free Energy 0.320286 Eh
Sum of electronic and zero-point Energies -882.471675 Eh
Sum of electronic and thermal Energies -882.450717 Eh
Sum of electronic and thermal Enthalpies -882.449773 Eh
Sum of electronic and thermal Free Energies -882.525637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7888 4.6317 0.2358 4.7043

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0975 -123.9144 -118.0979 5.6510 -0.4171 -1.5220

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