GENERAL INFO

Title: 000249536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24N2O2
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: -768.740034187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -1.2983 0.8770 1.5673

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1888 -102.8655 -110.7042 -11.4323 -5.8740 -8.7004

JOB |

Energies

Energy Value Units
SCF Done: -768.740038736 Eh
Zero-point correction 0.356012 Eh
Thermal correction to Energy 0.375747 Eh
Thermal correction to Enthalpy 0.376691 Eh
Thermal correction to Gibbs Free Energy 0.305104 Eh
Sum of electronic and zero-point Energies -768.384026 Eh
Sum of electronic and thermal Energies -768.364292 Eh
Sum of electronic and thermal Enthalpies -768.363347 Eh
Sum of electronic and thermal Free Energies -768.434935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0649 1.4078 -0.6837 1.5664

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2309 -100.3906 -113.1494 10.5749 7.2560 -7.3297

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