GENERAL INFO

Title: 000236705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136186
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: -876.174136569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0267 1.1649 -1.7210 2.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5422 -110.6391 -108.3856 14.8913 9.3323 -4.2245

JOB |

Energies

Energy Value Units
SCF Done: -876.174069440 Eh
Zero-point correction 0.265730 Eh
Thermal correction to Energy 0.285651 Eh
Thermal correction to Enthalpy 0.286595 Eh
Thermal correction to Gibbs Free Energy 0.214142 Eh
Sum of electronic and zero-point Energies -875.908340 Eh
Sum of electronic and thermal Energies -875.888419 Eh
Sum of electronic and thermal Enthalpies -875.887474 Eh
Sum of electronic and thermal Free Energies -875.959927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0119 -0.0088 2.0785 2.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6130 -114.7706 -106.6224 -16.4299 -0.0419 -0.0323

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