GENERAL INFO

Title: 000010745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 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: -1066.95372854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 -2.0679 -1.0698 2.7747

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0234 -119.4083 -117.5909 -4.3954 0.4607 -2.8932

JOB |

Energies

Energy Value Units
SCF Done: -1066.95371167 Eh
Zero-point correction 0.244285 Eh
Thermal correction to Energy 0.264157 Eh
Thermal correction to Enthalpy 0.265101 Eh
Thermal correction to Gibbs Free Energy 0.193195 Eh
Sum of electronic and zero-point Energies -1066.709426 Eh
Sum of electronic and thermal Energies -1066.689554 Eh
Sum of electronic and thermal Enthalpies -1066.688610 Eh
Sum of electronic and thermal Free Energies -1066.760517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6229 -1.4323 -1.7356 2.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7015 -116.1917 -119.4772 -5.4178 -1.0302 -2.4484

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