GENERAL INFO

Title: 000232098
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N2O4
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: -876.228971467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0598 0.1187 -0.1851 1.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2526 -103.3444 -100.2341 -1.9590 -1.6385 -7.6681

JOB |

Energies

Energy Value Units
SCF Done: -876.228921612 Eh
Zero-point correction 0.271775 Eh
Thermal correction to Energy 0.289949 Eh
Thermal correction to Enthalpy 0.290893 Eh
Thermal correction to Gibbs Free Energy 0.223417 Eh
Sum of electronic and zero-point Energies -875.957147 Eh
Sum of electronic and thermal Energies -875.938972 Eh
Sum of electronic and thermal Enthalpies -875.938028 Eh
Sum of electronic and thermal Free Energies -876.005505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0087 0.3912 -0.0203 1.0821

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6930 -99.0357 -104.2875 -2.3695 2.5076 7.2262

Report data Creative Commons License
This HTML file Creative Commons License