GENERAL INFO

Title: 000299435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H16N2O4
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: -723.963451467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.9936 0.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1001 -88.7591 -77.3572 1.8592 0.0003 0.0021

JOB |

Energies

Energy Value Units
SCF Done: -723.963443116 Eh
Zero-point correction 0.247059 Eh
Thermal correction to Energy 0.263933 Eh
Thermal correction to Enthalpy 0.264878 Eh
Thermal correction to Gibbs Free Energy 0.199364 Eh
Sum of electronic and zero-point Energies -723.716384 Eh
Sum of electronic and thermal Energies -723.699510 Eh
Sum of electronic and thermal Enthalpies -723.698566 Eh
Sum of electronic and thermal Free Energies -723.764079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.9936 -0.0002 0.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1726 -78.1099 -88.6866 -0.0003 2.2885 0.0004

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