GENERAL INFO

Title: 000210683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126965
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: -838.151810175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6320 1.7633 -0.7162 2.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8647 -103.3210 -103.2488 3.4725 -0.5298 2.1923

JOB |

Energies

Energy Value Units
SCF Done: -838.151742985 Eh
Zero-point correction 0.263289 Eh
Thermal correction to Energy 0.281334 Eh
Thermal correction to Enthalpy 0.282278 Eh
Thermal correction to Gibbs Free Energy 0.217022 Eh
Sum of electronic and zero-point Energies -837.888454 Eh
Sum of electronic and thermal Energies -837.870409 Eh
Sum of electronic and thermal Enthalpies -837.869465 Eh
Sum of electronic and thermal Free Energies -837.934721 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8775 1.2769 -1.0631 2.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1716 -101.2599 -104.0014 2.8694 -1.4508 2.0409

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