GENERAL INFO

Title: 000274654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16N2O4
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: -838.165553094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0292 5.0306 2.7983 5.8478

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0777 -103.0135 -101.9663 7.0882 4.2597 -7.6438

JOB |

Energies

Energy Value Units
SCF Done: -838.165564487 Eh
Zero-point correction 0.263712 Eh
Thermal correction to Energy 0.281759 Eh
Thermal correction to Enthalpy 0.282704 Eh
Thermal correction to Gibbs Free Energy 0.217078 Eh
Sum of electronic and zero-point Energies -837.901852 Eh
Sum of electronic and thermal Energies -837.883805 Eh
Sum of electronic and thermal Enthalpies -837.882861 Eh
Sum of electronic and thermal Free Energies -837.948487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1990 4.8231 3.0823 5.8481

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6887 -100.9395 -104.2873 6.5385 2.9370 -8.2813

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