GENERAL INFO

Title: 000147621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80743
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: -1066.93946921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5930 -2.0987 -0.8366 2.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9411 -123.6200 -124.6399 2.3624 -9.2710 -6.8450

JOB |

Energies

Energy Value Units
SCF Done: -1066.93947414 Eh
Zero-point correction 0.245941 Eh
Thermal correction to Energy 0.264897 Eh
Thermal correction to Enthalpy 0.265841 Eh
Thermal correction to Gibbs Free Energy 0.199021 Eh
Sum of electronic and zero-point Energies -1066.693533 Eh
Sum of electronic and thermal Energies -1066.674577 Eh
Sum of electronic and thermal Enthalpies -1066.673633 Eh
Sum of electronic and thermal Free Energies -1066.740454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6518 -2.0854 0.7515 2.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3565 -124.0652 -123.8853 -1.7079 -9.0047 7.2164

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