GENERAL INFO

Title: 000095525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 N 2 O 7
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: -1099.19655853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2752 2.1669 -2.0715 6.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.9851 -113.5931 -128.6672 4.6546 -17.8387 5.1906

JOB |

Energies

Energy Value Units
SCF Done: -1099.19650221 Eh
Zero-point correction 0.236966 Eh
Thermal correction to Energy 0.257140 Eh
Thermal correction to Enthalpy 0.258084 Eh
Thermal correction to Gibbs Free Energy 0.182687 Eh
Sum of electronic and zero-point Energies -1098.959536 Eh
Sum of electronic and thermal Energies -1098.939363 Eh
Sum of electronic and thermal Enthalpies -1098.938418 Eh
Sum of electronic and thermal Free Energies -1099.013816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3118 -1.8777 -2.2518 6.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.8603 -112.5200 -130.1241 2.7527 18.0095 -3.4684

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