GENERAL INFO

Title: 000108086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -1138.52705560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0905 0.1450 -1.3412 2.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4887 -132.9570 -131.4757 5.3792 -9.0441 0.4658

JOB |

Energies

Energy Value Units
SCF Done: -1138.52701760 Eh
Zero-point correction 0.267740 Eh
Thermal correction to Energy 0.288398 Eh
Thermal correction to Enthalpy 0.289342 Eh
Thermal correction to Gibbs Free Energy 0.214324 Eh
Sum of electronic and zero-point Energies -1138.259278 Eh
Sum of electronic and thermal Energies -1138.238619 Eh
Sum of electronic and thermal Enthalpies -1138.237675 Eh
Sum of electronic and thermal Free Energies -1138.312693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0481 0.4731 -1.3312 2.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8933 -133.0750 -131.7687 7.5898 -6.6100 0.3105

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