GENERAL INFO

Title: 000234266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136058
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: -876.221394914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 0.0082 0.0038 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7743 -98.4213 -113.3282 -1.3277 19.8194 -2.3413

JOB |

Energies

Energy Value Units
SCF Done: -876.221405429 Eh
Zero-point correction 0.268149 Eh
Thermal correction to Energy 0.288045 Eh
Thermal correction to Enthalpy 0.288989 Eh
Thermal correction to Gibbs Free Energy 0.218112 Eh
Sum of electronic and zero-point Energies -875.953257 Eh
Sum of electronic and thermal Energies -875.933361 Eh
Sum of electronic and thermal Enthalpies -875.932416 Eh
Sum of electronic and thermal Free Energies -876.003293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 0.0072 -0.0057 0.0099

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4169 -97.7651 -113.3404 7.3804 19.2156 -0.8247

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