GENERAL INFO

Title: 000258227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28N2O2
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: -809.147247688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0078 -0.2470 0.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3452 -106.7404 -114.8458 -7.3739 0.2189 -0.1191

JOB |

Energies

Energy Value Units
SCF Done: -809.147258517 Eh
Zero-point correction 0.411585 Eh
Thermal correction to Energy 0.430982 Eh
Thermal correction to Enthalpy 0.431926 Eh
Thermal correction to Gibbs Free Energy 0.362762 Eh
Sum of electronic and zero-point Energies -808.735673 Eh
Sum of electronic and thermal Energies -808.716277 Eh
Sum of electronic and thermal Enthalpies -808.715333 Eh
Sum of electronic and thermal Free Energies -808.784497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 -0.2470 -0.0052 0.2471

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6248 -114.8356 -106.4586 0.0181 7.8206 -0.0001

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