GENERAL INFO

Title: 000134507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1063.40421413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8634 -0.5327 -1.0109 1.4322

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2404 -95.2988 -133.4400 5.0745 -4.8279 -8.0783

JOB |

Energies

Energy Value Units
SCF Done: -1063.40418489 Eh
Zero-point correction 0.262226 Eh
Thermal correction to Energy 0.282917 Eh
Thermal correction to Enthalpy 0.283861 Eh
Thermal correction to Gibbs Free Energy 0.208738 Eh
Sum of electronic and zero-point Energies -1063.141959 Eh
Sum of electronic and thermal Energies -1063.121268 Eh
Sum of electronic and thermal Enthalpies -1063.120323 Eh
Sum of electronic and thermal Free Energies -1063.195447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8973 0.6608 -0.8993 1.4320

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3464 -97.8450 -131.3033 4.9736 4.7564 12.0670

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