GENERAL INFO

Title: 000276025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172933
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: -876.121481799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3661 6.1939 0.4473 6.3585

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4199 -101.2002 -108.4199 0.5495 -0.9390 0.9695

JOB |

Energies

Energy Value Units
SCF Done: -876.121484720 Eh
Zero-point correction 0.267339 Eh
Thermal correction to Energy 0.285852 Eh
Thermal correction to Enthalpy 0.286796 Eh
Thermal correction to Gibbs Free Energy 0.218787 Eh
Sum of electronic and zero-point Energies -875.854146 Eh
Sum of electronic and thermal Energies -875.835633 Eh
Sum of electronic and thermal Enthalpies -875.834689 Eh
Sum of electronic and thermal Free Energies -875.902698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3095 6.2221 0.0289 6.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0541 -100.7812 -108.5466 -0.5846 0.1785 -0.1927

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