GENERAL INFO

Title: 000227164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143421
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: -723.926276029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 0.0492 -0.4566 0.4598

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2292 -95.0957 -78.7206 11.4402 1.2568 -1.9276

JOB |

Energies

Energy Value Units
SCF Done: -723.926236063 Eh
Zero-point correction 0.244320 Eh
Thermal correction to Energy 0.260975 Eh
Thermal correction to Enthalpy 0.261920 Eh
Thermal correction to Gibbs Free Energy 0.196445 Eh
Sum of electronic and zero-point Energies -723.681916 Eh
Sum of electronic and thermal Energies -723.665261 Eh
Sum of electronic and thermal Enthalpies -723.664317 Eh
Sum of electronic and thermal Free Energies -723.729791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 0.4594 0.0076 0.4599

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2491 -78.4889 -94.2923 -0.2855 12.3643 0.3296

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