GENERAL INFO

Title: 000236962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144882
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: -882.887041166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3713 -0.2753 -2.6687 3.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3442 -117.2339 -125.9992 9.9444 0.9587 -5.8999

JOB |

Energies

Energy Value Units
SCF Done: -882.886960150 Eh
Zero-point correction 0.375394 Eh
Thermal correction to Energy 0.395698 Eh
Thermal correction to Enthalpy 0.396642 Eh
Thermal correction to Gibbs Free Energy 0.326633 Eh
Sum of electronic and zero-point Energies -882.511566 Eh
Sum of electronic and thermal Energies -882.491263 Eh
Sum of electronic and thermal Enthalpies -882.490318 Eh
Sum of electronic and thermal Free Energies -882.560327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3652 -0.4538 -2.6469 3.0126

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5368 -118.0699 -125.3641 9.9603 0.5926 -6.2904

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