GENERAL INFO

Title: 000109879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 6
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: -1023.88952837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6167 0.5485 -0.0039 9.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4626 -116.6740 -119.9441 1.2459 0.0065 0.0178

JOB |

Energies

Energy Value Units
SCF Done: -1023.88952897 Eh
Zero-point correction 0.233251 Eh
Thermal correction to Energy 0.248927 Eh
Thermal correction to Enthalpy 0.249872 Eh
Thermal correction to Gibbs Free Energy 0.189605 Eh
Sum of electronic and zero-point Energies -1023.656278 Eh
Sum of electronic and thermal Energies -1023.640602 Eh
Sum of electronic and thermal Enthalpies -1023.639657 Eh
Sum of electronic and thermal Free Energies -1023.699924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6157 -0.5653 0.0009 9.6323

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4901 -116.6692 -119.9440 -1.2200 -0.0099 0.0215

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