GENERAL INFO

Title: 000235536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137255
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: -496.313619886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7507 -0.2969 1.9943 3.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5509 -61.0726 -61.3449 1.6927 -0.1110 0.8760

JOB |

Energies

Energy Value Units
SCF Done: -496.313611548 Eh
Zero-point correction 0.203263 Eh
Thermal correction to Energy 0.215992 Eh
Thermal correction to Enthalpy 0.216936 Eh
Thermal correction to Gibbs Free Energy 0.164055 Eh
Sum of electronic and zero-point Energies -496.110349 Eh
Sum of electronic and thermal Energies -496.097620 Eh
Sum of electronic and thermal Enthalpies -496.096676 Eh
Sum of electronic and thermal Free Energies -496.149556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7529 0.4665 -1.9582 3.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5462 -61.1737 -61.8449 -1.7597 -0.4543 0.9055

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