GENERAL INFO

Title: 000228243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142509
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: -768.764548089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3411 0.0689 -5.8051 7.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5133 -93.3907 -110.2690 -3.9112 16.2808 7.0627

JOB |

Energies

Energy Value Units
SCF Done: -768.764517120 Eh
Zero-point correction 0.358431 Eh
Thermal correction to Energy 0.377617 Eh
Thermal correction to Enthalpy 0.378561 Eh
Thermal correction to Gibbs Free Energy 0.308147 Eh
Sum of electronic and zero-point Energies -768.406087 Eh
Sum of electronic and thermal Energies -768.386901 Eh
Sum of electronic and thermal Enthalpies -768.385956 Eh
Sum of electronic and thermal Free Energies -768.456370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3659 0.0219 -5.7868 7.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2431 -93.1130 -111.3413 -4.2699 -16.3224 -7.0026

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