GENERAL INFO

Title: 000298114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188657
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: -496.339316789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1523 -1.9949 -2.2088 3.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3787 -59.6608 -67.4862 -2.4043 -8.3002 -0.8087

JOB |

Energies

Energy Value Units
SCF Done: -496.339324814 Eh
Zero-point correction 0.203665 Eh
Thermal correction to Energy 0.216229 Eh
Thermal correction to Enthalpy 0.217173 Eh
Thermal correction to Gibbs Free Energy 0.163915 Eh
Sum of electronic and zero-point Energies -496.135660 Eh
Sum of electronic and thermal Energies -496.123096 Eh
Sum of electronic and thermal Enthalpies -496.122152 Eh
Sum of electronic and thermal Free Energies -496.175409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4300 -2.6636 -0.6983 3.6725

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0039 -61.6505 -63.0744 -6.5209 -5.5678 -1.8750

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