GENERAL INFO

Title: 000191011
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113937
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: -930.762478088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7132 2.2982 -0.3599 3.5739

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4238 -97.8990 -103.1223 -3.8050 -10.4590 1.9316

JOB |

Energies

Energy Value Units
SCF Done: -930.762529116 Eh
Zero-point correction 0.210455 Eh
Thermal correction to Energy 0.227656 Eh
Thermal correction to Enthalpy 0.228600 Eh
Thermal correction to Gibbs Free Energy 0.163754 Eh
Sum of electronic and zero-point Energies -930.552075 Eh
Sum of electronic and thermal Energies -930.534873 Eh
Sum of electronic and thermal Enthalpies -930.533929 Eh
Sum of electronic and thermal Free Energies -930.598775 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5591 2.1540 1.2600 3.5744

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.6122 -97.5882 -102.9355 8.2491 -6.4619 -0.3327

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