GENERAL INFO

Title: 000231841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139728
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: -876.232876000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4813 -106.0221 -108.4816 -13.0433 -0.0008 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -876.232873414 Eh
Zero-point correction 0.270780 Eh
Thermal correction to Energy 0.289564 Eh
Thermal correction to Enthalpy 0.290508 Eh
Thermal correction to Gibbs Free Energy 0.221409 Eh
Sum of electronic and zero-point Energies -875.962093 Eh
Sum of electronic and thermal Energies -875.943309 Eh
Sum of electronic and thermal Enthalpies -875.942365 Eh
Sum of electronic and thermal Free Energies -876.011464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0010 0.0010

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3547 -106.1491 -108.4815 -12.8686 0.0008 -0.0004

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