GENERAL INFO

Title: 000094097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61996
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: -875.483125089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1224 1.1303 -0.7761 2.5268

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1174 -89.8701 -108.3623 -8.4136 3.1934 -9.2502

JOB |

Energies

Energy Value Units
SCF Done: -875.483116219 Eh
Zero-point correction 0.191593 Eh
Thermal correction to Energy 0.208929 Eh
Thermal correction to Enthalpy 0.209874 Eh
Thermal correction to Gibbs Free Energy 0.143091 Eh
Sum of electronic and zero-point Energies -875.291523 Eh
Sum of electronic and thermal Energies -875.274187 Eh
Sum of electronic and thermal Enthalpies -875.273243 Eh
Sum of electronic and thermal Free Energies -875.340026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0331 -1.3459 -0.6636 2.5269

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1987 -89.3688 -109.9792 -7.7474 -2.8635 7.1061

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