GENERAL INFO

Title: 000130347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66674
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 16 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: -497.521233651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -0.3154 0.5821 0.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4036 -70.7618 -59.0677 3.7880 -8.8062 3.5328

JOB |

Energies

Energy Value Units
SCF Done: -497.521161453 Eh
Zero-point correction 0.227149 Eh
Thermal correction to Energy 0.240709 Eh
Thermal correction to Enthalpy 0.241653 Eh
Thermal correction to Gibbs Free Energy 0.186644 Eh
Sum of electronic and zero-point Energies -497.294012 Eh
Sum of electronic and thermal Energies -497.280452 Eh
Sum of electronic and thermal Enthalpies -497.279508 Eh
Sum of electronic and thermal Free Energies -497.334517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0160 -0.5521 -0.3651 0.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0093 -58.7418 -71.3994 8.2819 4.2328 -2.6120

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