GENERAL INFO

Title: 000175643
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107047
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: -496.281700006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3812 3.8070 -0.7688 5.1495

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1467 -62.0404 -62.0313 -15.6633 -4.0958 -0.2432

JOB |

Energies

Energy Value Units
SCF Done: -496.281677036 Eh
Zero-point correction 0.202015 Eh
Thermal correction to Energy 0.214801 Eh
Thermal correction to Enthalpy 0.215746 Eh
Thermal correction to Gibbs Free Energy 0.161710 Eh
Sum of electronic and zero-point Energies -496.079662 Eh
Sum of electronic and thermal Energies -496.066876 Eh
Sum of electronic and thermal Enthalpies -496.065932 Eh
Sum of electronic and thermal Free Energies -496.119967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3662 -3.8824 -0.3344 5.1494

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1727 -62.4744 -62.2198 -15.4975 5.7035 0.5960

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