GENERAL INFO

Title: 000249185
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153526
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: -573.705846202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0111 -0.0283 3.4245 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3759 -79.7181 -73.2359 12.9225 0.0362 -0.0973

JOB |

Energies

Energy Value Units
SCF Done: -573.705845119 Eh
Zero-point correction 0.238981 Eh
Thermal correction to Energy 0.253720 Eh
Thermal correction to Enthalpy 0.254664 Eh
Thermal correction to Gibbs Free Energy 0.193912 Eh
Sum of electronic and zero-point Energies -573.466865 Eh
Sum of electronic and thermal Energies -573.452125 Eh
Sum of electronic and thermal Enthalpies -573.451181 Eh
Sum of electronic and thermal Free Energies -573.511933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0002 -3.4247 3.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7574 -79.3377 -73.1715 -13.3288 0.0030 -0.0036

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