GENERAL INFO

Title: 000182143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 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: -875.417145073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6401 -1.5920 -0.1159 7.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8678 -102.2360 -100.0781 -3.5367 -0.9808 3.9897

JOB |

Energies

Energy Value Units
SCF Done: -875.417181112 Eh
Zero-point correction 0.193125 Eh
Thermal correction to Energy 0.208680 Eh
Thermal correction to Enthalpy 0.209624 Eh
Thermal correction to Gibbs Free Energy 0.150622 Eh
Sum of electronic and zero-point Energies -875.224057 Eh
Sum of electronic and thermal Energies -875.208501 Eh
Sum of electronic and thermal Enthalpies -875.207557 Eh
Sum of electronic and thermal Free Energies -875.266559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4729 2.2523 0.0360 7.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8488 -101.7278 -99.7441 -5.5768 0.2255 -3.7859

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