GENERAL INFO

Title: 000154637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94605
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: -496.231218065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3519 -2.0389 2.1806 3.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4522 -63.5503 -66.9240 3.0471 -6.0829 4.6169

JOB |

Energies

Energy Value Units
SCF Done: -496.231224245 Eh
Zero-point correction 0.200265 Eh
Thermal correction to Energy 0.212828 Eh
Thermal correction to Enthalpy 0.213773 Eh
Thermal correction to Gibbs Free Energy 0.161077 Eh
Sum of electronic and zero-point Energies -496.030959 Eh
Sum of electronic and thermal Energies -496.018396 Eh
Sum of electronic and thermal Enthalpies -496.017452 Eh
Sum of electronic and thermal Free Energies -496.070147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4129 -2.5134 1.5174 3.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6008 -65.6961 -62.9447 3.8083 -6.0865 4.2126

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