GENERAL INFO

Title: 000243279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147824
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: -496.344801397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3493 -0.6034 -0.9472 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1345 -63.3176 -61.6687 -2.1048 0.5140 -0.4641

JOB |

Energies

Energy Value Units
SCF Done: -496.344789768 Eh
Zero-point correction 0.204343 Eh
Thermal correction to Energy 0.216895 Eh
Thermal correction to Enthalpy 0.217839 Eh
Thermal correction to Gibbs Free Energy 0.165091 Eh
Sum of electronic and zero-point Energies -496.140446 Eh
Sum of electronic and thermal Energies -496.127895 Eh
Sum of electronic and thermal Enthalpies -496.126951 Eh
Sum of electronic and thermal Free Energies -496.179698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2490 -0.3902 -1.0811 1.1761

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7579 -63.5196 -62.2400 0.4995 0.3642 -1.1376

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