GENERAL INFO

Title: 000173439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -876.197574930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5393 0.7848 0.3537 5.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9139 -88.9521 -104.7341 9.8161 -1.0433 -1.2025

JOB |

Energies

Energy Value Units
SCF Done: -876.197601753 Eh
Zero-point correction 0.269784 Eh
Thermal correction to Energy 0.288305 Eh
Thermal correction to Enthalpy 0.289249 Eh
Thermal correction to Gibbs Free Energy 0.221289 Eh
Sum of electronic and zero-point Energies -875.927818 Eh
Sum of electronic and thermal Energies -875.909297 Eh
Sum of electronic and thermal Enthalpies -875.908352 Eh
Sum of electronic and thermal Free Energies -875.976313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5592 0.7154 -0.0698 5.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5835 -89.1367 -104.6246 -9.9815 -0.9468 1.5622

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