GENERAL INFO

Title: 000073387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 O 7
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: -1142.01762359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9561 -6.1224 3.1820 10.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.7907 -134.3353 -124.7680 4.6945 5.2637 -7.3332

JOB |

Energies

Energy Value Units
SCF Done: -1142.01756697 Eh
Zero-point correction 0.247758 Eh
Thermal correction to Energy 0.268601 Eh
Thermal correction to Enthalpy 0.269545 Eh
Thermal correction to Gibbs Free Energy 0.198426 Eh
Sum of electronic and zero-point Energies -1141.769809 Eh
Sum of electronic and thermal Energies -1141.748966 Eh
Sum of electronic and thermal Enthalpies -1141.748022 Eh
Sum of electronic and thermal Free Energies -1141.819141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0148 -6.8235 -0.3341 10.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8312 -126.0633 -133.5092 2.0682 8.3927 -8.3628

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