GENERAL INFO

Title: 000037994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 4
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: -723.896565037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0903 -2.2128 1.2684 3.2977

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5643 -89.4736 -87.7344 1.5687 -8.0944 7.1674

JOB |

Energies

Energy Value Units
SCF Done: -723.896544313 Eh
Zero-point correction 0.244988 Eh
Thermal correction to Energy 0.261550 Eh
Thermal correction to Enthalpy 0.262494 Eh
Thermal correction to Gibbs Free Energy 0.198580 Eh
Sum of electronic and zero-point Energies -723.651556 Eh
Sum of electronic and thermal Energies -723.634994 Eh
Sum of electronic and thermal Enthalpies -723.634050 Eh
Sum of electronic and thermal Free Energies -723.697965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0487 2.1149 1.4837 3.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7286 -88.9401 -89.2255 0.8672 6.9757 -6.9640

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