GENERAL INFO

Title: 000275325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O2
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: -573.637315872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7962 -1.3558 1.2661 4.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4495 -69.5950 -74.8163 -6.6023 0.1675 4.4079

JOB |

Energies

Energy Value Units
SCF Done: -573.637273457 Eh
Zero-point correction 0.236910 Eh
Thermal correction to Energy 0.251939 Eh
Thermal correction to Enthalpy 0.252883 Eh
Thermal correction to Gibbs Free Energy 0.191000 Eh
Sum of electronic and zero-point Energies -573.400364 Eh
Sum of electronic and thermal Energies -573.385335 Eh
Sum of electronic and thermal Enthalpies -573.384391 Eh
Sum of electronic and thermal Free Energies -573.446274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5837 -1.9477 -1.1035 4.2255

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2692 -72.3767 -73.2859 6.0934 -2.0515 -4.3739

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