GENERAL INFO

Title: 000222310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O2
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: -496.348319004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2373 4.0064 2.7151 4.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2768 -64.3741 -59.1359 2.0317 2.4246 1.4475

JOB |

Energies

Energy Value Units
SCF Done: -496.348320922 Eh
Zero-point correction 0.205051 Eh
Thermal correction to Energy 0.217908 Eh
Thermal correction to Enthalpy 0.218852 Eh
Thermal correction to Gibbs Free Energy 0.163569 Eh
Sum of electronic and zero-point Energies -496.143269 Eh
Sum of electronic and thermal Energies -496.130413 Eh
Sum of electronic and thermal Enthalpies -496.129469 Eh
Sum of electronic and thermal Free Energies -496.184752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3756 -4.7360 -0.7955 4.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7530 -62.4416 -61.1607 -3.6076 -1.7992 2.8917

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