GENERAL INFO

Title: 000054925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34544
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: -1066.94810158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6844 0.4867 2.4991 4.4785

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2852 -130.8394 -109.7656 -0.3708 -4.7589 4.2048

JOB |

Energies

Energy Value Units
SCF Done: -1066.94807850 Eh
Zero-point correction 0.245285 Eh
Thermal correction to Energy 0.263764 Eh
Thermal correction to Enthalpy 0.264708 Eh
Thermal correction to Gibbs Free Energy 0.197929 Eh
Sum of electronic and zero-point Energies -1066.702794 Eh
Sum of electronic and thermal Energies -1066.684315 Eh
Sum of electronic and thermal Enthalpies -1066.683371 Eh
Sum of electronic and thermal Free Energies -1066.750149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8265 2.3276 -0.0219 4.4788

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0068 -109.2310 -131.6488 4.4611 -0.1235 0.0996

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