GENERAL INFO

Title: 000149035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84346
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: -496.264000618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5879 4.0103 -0.9922 4.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1313 -70.3915 -60.9301 -1.2540 -3.4249 -0.6904

JOB |

Energies

Energy Value Units
SCF Done: -496.263928121 Eh
Zero-point correction 0.202234 Eh
Thermal correction to Energy 0.213917 Eh
Thermal correction to Enthalpy 0.214861 Eh
Thermal correction to Gibbs Free Energy 0.164561 Eh
Sum of electronic and zero-point Energies -496.061694 Eh
Sum of electronic and thermal Energies -496.050011 Eh
Sum of electronic and thermal Enthalpies -496.049067 Eh
Sum of electronic and thermal Free Energies -496.099367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3591 -4.0418 -1.1850 4.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1132 -71.1158 -61.0700 -0.6258 3.1368 0.0896

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