GENERAL INFO

Title: 000244832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148917
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: -876.190670168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7404 2.2342 -0.7269 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4288 -109.6185 -106.8189 1.8655 -8.5158 3.7501

JOB |

Energies

Energy Value Units
SCF Done: -876.190732511 Eh
Zero-point correction 0.271915 Eh
Thermal correction to Energy 0.288419 Eh
Thermal correction to Enthalpy 0.289363 Eh
Thermal correction to Gibbs Free Energy 0.227759 Eh
Sum of electronic and zero-point Energies -875.918818 Eh
Sum of electronic and thermal Energies -875.902314 Eh
Sum of electronic and thermal Enthalpies -875.901370 Eh
Sum of electronic and thermal Free Energies -875.962973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4552 1.1166 2.6264 5.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5044 -106.1618 -112.0074 3.1977 -5.1360 -1.4309

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