GENERAL INFO

Title: 000232048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135524
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: -882.939139477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7453 -123.6879 -123.9083 -27.9259 -0.0008 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -882.939142015 Eh
Zero-point correction 0.371309 Eh
Thermal correction to Energy 0.393663 Eh
Thermal correction to Enthalpy 0.394607 Eh
Thermal correction to Gibbs Free Energy 0.318916 Eh
Sum of electronic and zero-point Energies -882.567833 Eh
Sum of electronic and thermal Energies -882.545479 Eh
Sum of electronic and thermal Enthalpies -882.544535 Eh
Sum of electronic and thermal Free Energies -882.620226 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1328 -124.3008 -123.9082 27.6780 -0.0007 0.0007

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