GENERAL INFO

Title: 000292275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N2O4
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: -836.867194249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7695 -5.6099 -0.6328 8.0721

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0819 -92.4083 -100.0931 0.9503 -1.9527 1.3875

JOB |

Energies

Energy Value Units
SCF Done: -836.867186431 Eh
Zero-point correction 0.241611 Eh
Thermal correction to Energy 0.258743 Eh
Thermal correction to Enthalpy 0.259687 Eh
Thermal correction to Gibbs Free Energy 0.194802 Eh
Sum of electronic and zero-point Energies -836.625575 Eh
Sum of electronic and thermal Energies -836.608443 Eh
Sum of electronic and thermal Enthalpies -836.607499 Eh
Sum of electronic and thermal Free Energies -836.672384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5276 5.8806 -0.1637 8.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2324 -92.9311 -100.1911 -3.3392 0.9831 -0.3557

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