GENERAL INFO

Title: 000237784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144229
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: -573.700152027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3623 2.1840 -5.8858 7.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1294 -66.6983 -76.8333 7.7783 -10.8572 -3.3922

JOB |

Energies

Energy Value Units
SCF Done: -573.700194092 Eh
Zero-point correction 0.238078 Eh
Thermal correction to Energy 0.252829 Eh
Thermal correction to Enthalpy 0.253773 Eh
Thermal correction to Gibbs Free Energy 0.194902 Eh
Sum of electronic and zero-point Energies -573.462116 Eh
Sum of electronic and thermal Energies -573.447365 Eh
Sum of electronic and thermal Enthalpies -573.446421 Eh
Sum of electronic and thermal Free Energies -573.505292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6358 -2.4201 -5.6251 7.1216

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0946 -63.6705 -78.8090 7.0558 9.9771 3.3591

Report data Creative Commons License
This HTML file Creative Commons License