GENERAL INFO

Title: 000211795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125689
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: -573.612053605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6821 -0.7185 1.8986 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4819 -72.3223 -73.2251 -1.5596 6.6371 0.4505

JOB |

Energies

Energy Value Units
SCF Done: -573.612041085 Eh
Zero-point correction 0.240165 Eh
Thermal correction to Energy 0.253006 Eh
Thermal correction to Enthalpy 0.253950 Eh
Thermal correction to Gibbs Free Energy 0.199712 Eh
Sum of electronic and zero-point Energies -573.371876 Eh
Sum of electronic and thermal Energies -573.359035 Eh
Sum of electronic and thermal Enthalpies -573.358091 Eh
Sum of electronic and thermal Free Energies -573.412329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6066 0.7601 -1.9855 3.3637

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0221 -72.5733 -73.5600 2.0135 -6.8765 0.9680

Report data Creative Commons License
This HTML file Creative Commons License