GENERAL INFO

Title: 000082482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 1 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: -1006.97229652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5002 0.4164 1.4123 6.6649

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9867 -112.3691 -103.8547 2.5166 6.4402 -3.2870

JOB |

Energies

Energy Value Units
SCF Done: -1006.97224878 Eh
Zero-point correction 0.238744 Eh
Thermal correction to Energy 0.256297 Eh
Thermal correction to Enthalpy 0.257241 Eh
Thermal correction to Gibbs Free Energy 0.192292 Eh
Sum of electronic and zero-point Energies -1006.733504 Eh
Sum of electronic and thermal Energies -1006.715952 Eh
Sum of electronic and thermal Enthalpies -1006.715008 Eh
Sum of electronic and thermal Free Energies -1006.779956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4467 -0.8177 1.4813 6.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.6460 -112.8925 -102.9647 2.0296 -4.7993 1.8354

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