GENERAL INFO

Title: 000002113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 2 O 2
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: -496.357781893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7227 0.9680 -1.1607 1.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1059 -65.3640 -60.4719 2.1933 2.4249 4.0597

JOB |

Energies

Energy Value Units
SCF Done: -496.357778182 Eh
Zero-point correction 0.204355 Eh
Thermal correction to Energy 0.217092 Eh
Thermal correction to Enthalpy 0.218037 Eh
Thermal correction to Gibbs Free Energy 0.165129 Eh
Sum of electronic and zero-point Energies -496.153423 Eh
Sum of electronic and thermal Energies -496.140686 Eh
Sum of electronic and thermal Enthalpies -496.139742 Eh
Sum of electronic and thermal Free Energies -496.192650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6940 -0.7746 -1.3132 1.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0835 -64.0149 -61.9861 2.5904 -1.9418 -4.5836

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