GENERAL INFO

Title: 000091846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 N 1 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: -930.695124528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9971 -0.5788 0.3136 8.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0178 -98.6041 -102.2353 6.3611 -4.1953 6.0796

JOB |

Energies

Energy Value Units
SCF Done: -930.695124942 Eh
Zero-point correction 0.210979 Eh
Thermal correction to Energy 0.227962 Eh
Thermal correction to Enthalpy 0.228906 Eh
Thermal correction to Gibbs Free Energy 0.162473 Eh
Sum of electronic and zero-point Energies -930.484146 Eh
Sum of electronic and thermal Energies -930.467163 Eh
Sum of electronic and thermal Enthalpies -930.466219 Eh
Sum of electronic and thermal Free Energies -930.532652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9889 0.4818 -0.5765 8.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7809 -98.4462 -102.5133 -5.7811 4.8779 6.2084

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