GENERAL INFO

Title: 000213083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125022
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: -876.234023711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1136 1.6539 1.4756 2.2193

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2956 -85.1472 -106.2712 13.5064 -9.2442 8.3604

JOB |

Energies

Energy Value Units
SCF Done: -876.234022957 Eh
Zero-point correction 0.271589 Eh
Thermal correction to Energy 0.290326 Eh
Thermal correction to Enthalpy 0.291271 Eh
Thermal correction to Gibbs Free Energy 0.221209 Eh
Sum of electronic and zero-point Energies -875.962434 Eh
Sum of electronic and thermal Energies -875.943696 Eh
Sum of electronic and thermal Enthalpies -875.942752 Eh
Sum of electronic and thermal Free Energies -876.012814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4959 1.1142 1.2022 2.2192

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8589 -104.2506 -104.8969 4.5641 -5.9924 11.7008

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